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149021-66-9 | 1H-Benz[e]indolium, 2-[5-[1,3-dihydro-5-[[(2-iodoacetyl)amino]methyl]-1,3,3-trimethyl-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt
CAS No: 149021-66-9 Catalog No: AG001LCT MDL No:
Product Description
Catalog Number:
AG001LCT
Chemical Name:
1H-Benz[e]indolium, 2-[5-[1,3-dihydro-5-[[(2-iodoacetyl)amino]methyl]-1,3,3-trimethyl-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt
CAS Number:
149021-66-9
Molecular Formula:
C37H42IN3O4S
Molecular Weight:
751.7166
IUPAC Name:
4-[(2Z)-2-[(2E,4E)-5-[5-[[(2-iodoacetyl)amino]methyl]-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C37H42IN3O4S/c1-36(2)29-23-26(25-39-34(42)24-38)17-19-30(29)40(5)32(36)15-7-6-8-16-33-37(3,4)35-28-14-10-9-13-27(28)18-20-31(35)41(33)21-11-12-22-46(43,44)45/h6-10,13-20,23H,11-12,21-22,24-25H2,1-5H3,(H-,39,42,43,44,45)
InChI Key:
DSOHJESYBPIQMM-UHFFFAOYSA-N
SMILES:
ICC(=O)NCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C1=[N+](CCCCS(=O)(=O)[O-])c3c(C1(C)C)c1ccccc1cc3)/N2C
Properties
Complexity:
1330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
751.194g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
751.724g/mol
Monoisotopic Mass:
751.194g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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