Molecule ID: 10212300

IUPAC Name: 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[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 the tetracation of PoPo-1 dye. 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)CCC[N+](C)(C)CCCN3C=CC(=CC=Cc4[o+]c5ccccc5n4C)C=C3)C=C2)[o+]c2ccccc21

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

InChI: InChI=1S/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4

Molecular Properties:
- Polar Surface Area: 32.7 Ų
- LogP: 7.9