Molecule ID: 6280477

IUPAC Name: 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

Description: The molecule is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a member of 1,3-benzoxazoles.

SMILES: CCCCN1C(=O)C(=C/C=C/C=C2/Oc3ccccc3N2CCCS(=O)(=O)[O-])C(=O)N(CCCC)C1=S

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

InChI: InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/p-1/b10-7+,23-15+

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 4.5