Molecule ID: 44176411

IUPAC Name: (2E)-3-ethyl-2-[(2E,4E)-5-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate

Description: The molecule is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.

SMILES: CC[N+]1=C(C=CC=CC=C2N(C)c3ccc(N=C([O-])CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21

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

InChI: InChI=1S/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: 5.1