AG00ILHH

6104-59-2 | BENZENEMETHANAMINIUM,N-[4-[[4-[(4-ETHOXYPHENYL)AMINO]PHENYL][4-[ETHYL[(3-SULFOPHENYL)METHYL]AMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-ETHYL-3-SULFO-,INNER SALT, MONOSODIUM SALT

AG00ILHH

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CAS Number	6104-59-2
Catalog Number	AG00ILHH(AGN-PC-0SYNXL)
Chemical Name	BENZENEMETHANAMINIUM,N-[4-[[4-[(4-ETHOXYPHENYL)AMINO]PHENYL][4-[ETHYL[(3-SULFOPHENYL)METHYL]AMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-ETHYL-3-SULFO-,INNER SALT, MONOSODIUM SALT
EC Number	228-060-5
IUPAC Name	sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
InChI	InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1/p-1
InChI Key	NKLPQNGYXWVELD-UHFFFAOYSA-M
MDL Number	MFCD00041762
Molecular Formula	C45H44N3NaO7S2
Molecular Weight	825.9665
SMILES	C(C)OC1=CC=C(NC2=CC=C(C=C2)C(C2=CC=C(N(CC)CC=3C=C(C=CC3)S(=O)(=O)[O-])C=C2)=C2C=CC(C=C2)=[N+](CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)C=C1.[Na+]
Synonyms	Coomassie blue R 250, Coomassie brilliant blue R, Brilliant Blue R, Acid Blue 83, 6104-59-2, COOMASSIE BRILLIANT BLUE R, Brilliant indocyanin 6B, Coomassie Brilliant Blue R250, Acid Cyanine 6B, Solar Cyanine 6B, MFCD00041762, Alizarin Rubinol 5G, Coomassie Brilliant Blue R-250, C.I. 42660, Coomassie Brilliant Blue R250 (C.I. 42660), Brilliant Blue R, pure, C.I. Acid Blue 83, COOMASSIE* BRILLIANT BLUE R-250, Eriosin Brilliant Cyanine 6B, bril-liant blue r, EINECS 228-060-5, Brilliant Blue R soln., Brilliant Blue R-250, C45H44N3NaO7S2, AC1L1V36, CBB R250, SCHEMBL1925726, CBB R-250, NKLPQNGYXWVELD-UHFFFAOYSA-M, Brilliant Cyanine 6B, Serva Blue R, AKOS015902422, Brilliant Blue R solution, Ready-to-Use, AN-21179, AS-13946, M117, SC-95729, C.I. 42660, C.I. Acid Blue 83, B3194, FT-0624039, Brilliant indocyanine 6B, Brillantindocyanin 6B, I14-19326, Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt, Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, inner salt, monosodium salt, Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)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,N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-,inner salt, monosodium salt, Hydrogen (4-(4-(p-ethoxyanilino)-4'-(ethyl(m-sulphonatobenzyl)amino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(m-sulphonatobenzyl)ammonium, monosodium salt, potassium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl)phenyl](ethyl)amino}methyl)benzenesulfonate, sodium 3-(((4-((E)-(4-(4-ethoxyphenylamino)phenyl)((E)-4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2,5-dienylidene)methyl)phenyl)(ethyl)amino)methyl)benzenesulfonate, sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl)phenyl](ethyl)amino}methyl)benzenesulfonate, sodium 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate, sodium 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-anilino]methyl]benzenesulfonate, AcidBlue83, C45H45N3O7S2.Na, CID61365, c0700, C.I. Acid Blue 83, monosodium salt, C45-H45-N3-O7-S2.Na, Brilliant Blue R, dye content 70% - 100G 100g, Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl) amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino ]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]- N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt, Coomassie Briliant Blue R 250 C. I. No. 42660 For Gel Electrophoresis 5gm, 108066-47-3, Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt, Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium salt, Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1), Hydrogen [4-[4-(p-ethoxyanilino)-4'-[ethyl(m-sulphonatobenzyl)amino]benzhydrylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(m-sulphonatobenzyl)ammonium, monosodium salt,

Complexity	1500
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	825.252g/mol
Formal Charge	0
Heavy Atom Count	58
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	825.971g/mol
Monoisotopic Mass	825.252g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	159A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301+H311+H331-H315-H319-H370
Packing Group	Ⅲ
Precautionary statements	P261-P280-P301+P310-P305+P351+P338-P307+P311
UN Code	UN 2811

Certificate of Analysis

Lot Number