Molecule ID: 16212667

IUPAC Name: 1-(5-carboxypentyl)-4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate

Description: The molecule is an iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has a role as a fluorochrome. It is an iminium betaine and an aminochromene.

SMILES: CCN(CC)c1ccc2c(c1)=[O+]C(=O)C(=CC=C1C=CN(CCCCCC(=O)O)C=C1S(=O)(=O)[O-])C=2

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

InChI: InChI=1S/C26H30N2O7S/c1-3-28(4-2)22-12-11-20-16-21(26(31)35-23(20)17-22)10-9-19-13-15-27(18-24(19)36(32,33)34)14-7-5-6-8-25(29)30/h9-13,15-18H,3-8,14H2,1-2H3,(H-,29,30,32,33,34)

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 3.3