AG00I5RI

3068-39-1 | Xanthylium,3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-,chloride

AG00I5RI

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CAS Number	3068-39-1
Catalog Number	AG00I5RI(AGN-PC-0R62ZW)
Chemical Name	Xanthylium,3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-,chloride
IUPAC Name	ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium;chloride
InChI	InChI=1S/C27H28N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28H,6-7H2,1-5H3;1H
InChI Key	GOVUVIWZMYRXMY-UHFFFAOYSA-N
MDL Number	MFCD01114540
Molecular Formula	C27H29ClN2O3
Molecular Weight	464.9838
SMILES	[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(c4ccccc4C(=O)OC)c2cc1C
UNII	23DG89Z6G0
Synonyms	Basic Red 1:1, 3068-39-1, UNII-23DG89Z6G0, 23DG89Z6G0, 3,6-Bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethylxanthylium chloride, Basic Red, 3,6-bis(Ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethylxanthylium chloride, Xanthylium, 3,6-bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethyl-, chloride, Xanthylium, 3,6-bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethyl-, chloride (1:1), Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride, W-109854, Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride (1:1), EINECS 221-326-1, AC1L22S4, AKOS015901268, AN-20903, R0187, I14-15176, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethylxanthenium chloride, ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethyl-xanthen-3-ylidene]ammonium chloride, ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium chloride, Rhodamine 590 chloride, C.I.Basic Red 1:1, C27H29N2O3.Cl, C27-H29-N2-O3.Cl, CID65193, Xanthylium, 3,6-bis(ethylamino)-9-[2- (methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride, 12238-65-2, Benzoic acid, 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, methyl ester, monohydrochloride,

Complexity	807
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	464.187g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	464.99g/mol
Monoisotopic Mass	464.187g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	61.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H317-H318-H330-H410
Packing Group	Ⅱ
Precautionary statements	P260-P264-P270-P271-P272-P273-P280-P284-P301+P312+P330-P302+P352+P333+P313+P363-P304+P340+P310-P305+P351+P338+P310-P391-P403+P233-P405-P501
UN Code	UN 2811

Certificate of Analysis

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