Molecule ID: 135885217

IUPAC Name: 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-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 tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end. It has a role as a fluorochrome.

SMILES: CC(C)(C)c1cc(C=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCC(=O)[O-])c2cc3c4c(c2[o+]1)CCCN4CCC3

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

InChI: InChI=1S/C38H46N2O9S2/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48)/p-1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: 4.7