AG001DY2

146368-13-0 | 2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

AG001DY2

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CAS Number	146368-13-0
Catalog Number	AG001DY2(AGN-PC-0PYMRV)
Chemical Name	2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
IUPAC Name	(2Z)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
InChI	InChI=1S/C31H38N2O8S2/c1-6-32-25-16-14-21(42(36,37)38)19-23(25)30(2,3)27(32)11-10-12-28-31(4,5)24-20-22(43(39,40)41)15-17-26(24)33(28)18-9-7-8-13-29(34)35/h10-12,14-17,19-20H,6-9,13,18H2,1-5H3,(H2-,34,35,36,37,38,39,40,41)
InChI Key	YDNYBBRGPORVRT-UHFFFAOYSA-N
MDL Number	MFCD31630712
Molecular Formula	C31H38N2O8S2
Molecular Weight	630.7720
SMILES	O=S(C1=CC2=C([N+](CC)=C(/C=C/C=C3N(CCCCCC(O)=O)C4=C(C=C(S(=O)(O)=O)C=C4)C/3(C)C)C2(C)C)C=C1)([O-])=O
Synonyms	Zy3 carboxylic acid, Sulfo-Cy3-acid, 146368-13-0, 2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate, HY-D0822, CS-5033, 2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate, Sulfo Cy3 Carboxylic acids(ethyl), Cy3,

Complexity	1360
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Exact Mass	630.207g/mol
Formal Charge	0
Heavy Atom Count	43
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	630.771g/mol
Monoisotopic Mass	630.207g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	172A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H317
Packing Group
Precautionary statements	P280
UN Code

Certificate of Analysis

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