Molecule ID: 135885214

IUPAC Name: 3-(3-carboxypropyl)-2-[(E,3E)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-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(-c4ccccc4)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][=C][C][=C][C][=C][Ring1][=Branch1][=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][=C][C][Branch1][C][C][=C][C][Ring2][Branch1][Ring1][Branch1][C][C][C]

InChI: InChI=1S/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/p-1

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