Molecule ID: 135885216

IUPAC Name: 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

Description: The molecule is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.

SMILES: CCN1c2cc3[o+]c(C(C)(C)C)cc(C=CC=C4N(CCCS(=O)(=O)O)c5ccc(S(=O)(=O)[O-])cc5C4(C)CCCC(=O)[O-])c3cc2C(C)=CC1(C)C

SELFIES: [C][C][N][C][=C][C][=O+1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][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][=C][Ring2][Ring2][Branch2][C][=C][Ring2][Ring2][N][C][Branch1][C][C][=C][C][Ring2][Ring2][P][Branch1][C][C][C]

InChI: InChI=1S/C40H50N2O9S2/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50)/p-1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: 5.1