Geometry & MOs

Info

ID:	10504
PubChem CID:	103311
Reduced:	N2S3O6C24H26 (1)
Stoich.:	A2B3C6D24E26 (1)
Weight, g/mol:	534.0953
ΔH_f, kcal/mol:	-183.59
Dipole, Da:	14.96
IP(EA), eV:	-8.7(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)SC(=CC3=[N+](C4=CC=CC=C4C=C3)CCCS(=O)(=O)[O-])N2CCCS(=O)(=O)O

DOS

IR

Vibrations