AG003NOM

1694-09-3 | Sodium 3-(((4-((4-(dimethylamino)phenyl)(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)ammonio)methyl)benzenesulfonate

AG003NOM

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CAS Number	1694-09-3
Catalog Number	AG003NOM(AGN-PC-0Q9GT4)
Chemical Name	Sodium 3-(((4-((4-(dimethylamino)phenyl)(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)ammonio)methyl)benzenesulfonate
EC Number	216-901-9
IUPAC Name	sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate
InChI	InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p-1
InChI Key	AXMCIYLNKNGNOT-UHFFFAOYSA-M
MDL Number	MFCD00054261
Molecular Formula	C39H40N3NaO6S2
Molecular Weight	733.8712
SMILES	O=S(C1=CC(C[N+](CC)=C2C=CC(C=C2)=C(C3=CC=C(N(C)C)C=C3)C4=CC=C(N(CC)CC5=CC=CC(S(=O)([O-])=O)=C5)C=C4)=CC=C1)([O-])=O.[Na+]
Synonyms	acid violet 49, Acid Violet 6B, benzyl violet 4B, C.I. 42640, FD and C violet no. 1, food violet No. 2, violet 6B, violet No. 1, Acid Violet 49, 1694-09-3, Benzyl Violet 4B, Acid violet 6B, Acid Violet, Food Violet 2, C.I. Acid Violet 49, Coomassie Violet, Wool Violet, Acid Violet S, Acid Violet 5B, Acid Violet 5BN, Benzyl Violet 3B, FD & C Violet No. 1, Violet 2, Violet 5B, Violet 6B, Wool Violet 4BN, Wool Violet 5BN, Violet 5BN, Solar Violet 5BN, Eriosin Violet 3B, Polaxal Violet 6B, Acid Violet 4BNS, Pergacid Violet 2B, Pergacid Violet 3B, Kiton Violet 4BNS, CI Food Violet 2, Violet No. 1, Acilan Violet S4BN, Formyl Violet S4BN, AF Violet No. 1, BENZYL VIOLET, Calcocid Violet 4BNS, CI Acid Violet 49, FD and C Violet 1, Intracid Violet 4BNS, Acid Fast Violet 5BN, Fast Acid Violet 5BN, Aizen Acid Violet 5BH, C.I. Food Violet 2, 11386 Violet, Hidacid Wool Violet 5B, A.F. Violet No. 1, D and C Violet No. 1, Dispersed Violet 12197, Aizen Food Violet No. 1, Cogilor Violet 411.12, FD and C Violet No. 1, CCRIS 80, Violet kysela 49 [Czech], Tertracid Brilliant Violet 6B, Violet potravinarska 2 [Czech], HSDB 2934, acid violet 4bnp, CI Acid Violet 49, sodium salt, serva violet 49, sol ar violet 5bn, EINECS 216-901-9, polaxal viol et 6b, fd & c violet 1, a.f. violet no 1, C.I. Acid Violet 49 (sodium salt), orient water violet 1, CI 42640, FD&C Violet No. 1, atlantic acid violet 4bns, C.I. 42640, BENZYL VIOLET 48, tetracid brilliant violet 6b, sodium 3-({[(1Z,4Z)-4-{[4-(dimethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene](ethyl)ammonio}methyl)benzenesulfonate, Benzenemethanaminium, N-(4-((4-(dimethylamino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, hydroxide, inner salt, sodium salt, Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt, FD & C VIOLET #1 (BENZYL VIOLET 48), FD & C VIOLE T #1 (BENZYL VIOLET 48), a.f. violet no 1, (4-((4-(Dimethylamino)phenyl)(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(3-sulphonatobenzyl)ammonium, sodium salt, (4-(p-(Dimethylamino)-alpha-(p-(ethyl(m-sulfobenzyl)amino)phenyl)benzylidene)-2,5-cyclohexadien-1-ylidene)ethyl(m-sulfobenzyl)ammonium hydroxide inner salt, Ammonium, (4-(p-(dimethylamino)-alpha-(p-(ethyl(m-sulfobenzyl)amino)phenyl)benzylidene)-2,5-cyclohexadien-1-ylidene)ethyl(m-sulfobenzyl)-, hydroxide, inner salt, sodium salt, Benzenemethanaminium, N-(4-((4-(dimethylamino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, inner salt, sodium salt, AC1NR4J1, C39H40N3NaO6S2, SCHEMBL5444580, SCHEMBL9108467, DTXSID7021441, AXMCIYLNKNGNOT-UHFFFAOYSA-M, LS-927, MFCD00054261, AKOS015903676, AKOS024421062, AN-49712, C.I. 42 640, I14-18406, A-[4-(4-Dimethylamino-a-{4-[ethyl(3-sodiosulphonatobenzyl)amino] phenyl}benzyliden||, benzenemethanaminium, N-(4-((4-(dimethylamino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, hydroxide, inner sal t, sodium salt, potassium 3-{[(4-{[4-(dimethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl}phenyl)(ethyl)amino]methyl}benzenesulfonate, sodium 3-(((4-((Z)-(4-(dimethylamino)phenyl)((Z)-4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2,5-dienylidene)methyl)phenyl)(ethyl)amino)methyl)benzenesulfonate, sodium 3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate, sodium 3-[[4-[(4-dimethyliminiocyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]methyl]-N-ethyl-anilino]methyl]benzenesulfonate, sodium 3-{[[4-([4-(dimethylamino)phenyl]{4-[ethyl(3-sulfonatobenzyl)amino]phenyl}methylene)cyclohexa-2,5-dien-1-ylidene](ethyl)ammonio]methyl}benzenesulfonate, sodium;3-[[4-[[4-(dimethylamino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate, Violet kysela 49, Violet potravinarska 2, FD &C Violet No. 1, UNII-550X5X78WK, C39H41N3O6S2.Na, C.I. Acid Violet 49, sodium salt, C39-H41-N3-O6-S2.Na, CID5284479, FD&C VIOLET NO. 1--PROHIBITED, T178, A0593, [4-[[4-(dimethylamino)phenyl][4-[ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt, Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl] [4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl ]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl- 3-sulfo-, hydroxide, inner salt, sodium salt, Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, sodium salt, Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1), BENZENEMETHANAMINIUM, PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-ETHYL--SULFO-,HYDROXIDE, INNER SALT, SODIUM SALT,

Complexity	1340
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	733.226g/mol
Formal Charge	0
Heavy Atom Count	51
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	733.874g/mol
Monoisotopic Mass	733.226g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	141A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H351
Packing Group	Ⅲ
Precautionary statements	P281
UN Code	UN 2811

Certificate of Analysis

Lot Number