Molecule ID: 10167705

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

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

SMILES: Cn1c(C=CC=C2C=CN(CCC[N+](C)(C)C)C=C2)[o+]c2ccccc21

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

InChI: InChI=1S/C22H29N3O/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4/h5-7,9-14,16-17H,8,15,18H2,1-4H3/q+2

Molecular Properties:
- Polar Surface Area: 16.4 Ų
- LogP: 3.9