Molecule ID: 6439500

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

Description: The molecule is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a quaternary ammonium salt. It contains a Yo-Pro-1(2+).

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

SELFIES: [C][N][C][Branch2][Ring1][=N][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][O].[I-1].[I-1]

InChI: InChI=1S/C24H29N3O.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2

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