AG0003L0

1010386-62-5 | 2-[3-[1,3-Dihydro-3,3-dimethyl-1-[6-oxo-6-(2-propyn-1-ylamino)hexyl]-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium

AG0003L0

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CAS Number	1010386-62-5
Catalog Number	AG0003L0(AGN-PC-0WCYUX)
Chemical Name	2-[3-[1,3-Dihydro-3,3-dimethyl-1-[6-oxo-6-(2-propyn-1-ylamino)hexyl]-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium
IUPAC Name	2-[3-[3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
InChI	InChI=1S/C34H41N3O7S2/c1-7-20-35-32(38)15-10-9-11-21-37-29-19-17-25(46(42,43)44)23-27(29)34(5,6)31(37)14-12-13-30-33(3,4)26-22-24(45(39,40)41)16-18-28(26)36(30)8-2/h1,12-14,16-19,22-23H,8-11,15,20-21H2,2-6H3,(H2-,35,38,39,40,41,42,43,44)
InChI Key	DVBDEKRWCVSXGU-UHFFFAOYSA-N
MDL Number	MFCD28968780
Molecular Formula	C34H42N3O7S2
Molecular Weight	668.8432
SMILES	C1(S(O)(=O)=O)C=CC2N(CCCCCC(=O)NCC#C)/C(=C/C=C/C3C(C)(C)C4C=C(S(O)(=O)=O)C=CC=4[N+]=3CC)/C(C)(C)C=2C=1
Synonyms	1010386-62-5, Cy3-YNE, Sulfo-Cy3-YNE, KS-00001FDF, 2-(3-(3,3-Dimethyl-1-(6-oxo-6-(prop-2-yn-1-ylamino)hexyl)-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate, ACN-041198, 2-((E)-3-((Z)-3,3-dimethyl-1-(6-oxo-6-(prop-2-yn-1-ylamino)hexyl)-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate, 2-(3-(3,3-Dimethyl-1-(6-oxo-6-(prop-2-yn-1-ylamino)hexyl)-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-su,

Complexity	1490
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	667.239g/mol
Formal Charge	0
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	667.836g/mol
Monoisotopic Mass	667.239g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	164A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	2
XLogP3	3.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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