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146368-16-3 | 3H-Indolium, 2-[3-[1-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CAS No: 146368-16-3 Catalog No: AG001DY0 MDL No:
Product Description
Catalog Number:
AG001DY0
Chemical Name:
3H-Indolium, 2-[3-[1-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CAS Number:
146368-16-3
Molecular Formula:
C35H41N3O10S2
Molecular Weight:
727.8441
IUPAC Name:
(2Z)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
InChI:
InChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)
InChI Key:
SOVMUUCAZOFIQP-UHFFFAOYSA-N
SMILES:
CC[N+]1=C(/C=C/C=C\2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C
Properties
Complexity:
1640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
727.223g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
727.844g/mol
Monoisotopic Mass:
727.223g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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