Molecule ID: 135885210

IUPAC Name: (2E)-3-(3-carboxypropyl)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

Description: The molecule is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.

SMILES: CCN(CC)c1ccc2c(-c3ccccc3)c(C)c(C=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)[O-])[o+]c2c1

SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][Branch2][Branch1][Ring2][C][=C][C][=C][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][=O+1][C][Ring2][Ring2][O][=C][Ring2][Ring2][#C]

InChI: InChI=1S/C39H44N2O9S2/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p-1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: 3.9