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146368-14-1 | 3H-Indolium, 2-[5-[1-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CAS No: 146368-14-1 Catalog No: AG001DY1 MDL No:
Product Description
Catalog Number:
AG001DY1
Chemical Name:
3H-Indolium, 2-[5-[1-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CAS Number:
146368-14-1
Molecular Formula:
C37H43N3O10S2
Molecular Weight:
753.8814
IUPAC Name:
(2Z)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
InChI:
InChI=1S/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)
InChI Key:
WXWLHDCCGVWTDZ-UHFFFAOYSA-N
SMILES:
CC[N+]1=C(/C=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:
1720
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
753.239g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
753.882g/mol
Monoisotopic Mass:
753.239g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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