Molecule ID: 25137878

IUPAC Name: trimethyl-[3-[4-[(Z,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium

Description: The molecule is an unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.

SMILES: Cn1c(C=CC=C2C=CN(CCC[N+](C)(C)C)c3ccccc32)[o+]c2ccccc21

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

InChI: InChI=1S/C26H31N3O/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2

Molecular Properties:
- Polar Surface Area: 16.4 Ų
- LogP: 5.2