Geometry & MOs

Info

ID:	46997
PubChem CID:	10528830
Reduced:	NSO8H21C24 (1)
Stoich.:	ABC8D21E24 (1)
Weight, g/mol:	338.016559
ΔH_f, kcal/mol:	-247.06
Dipole, Da:	3.99
IP(EA), eV:	-8.56(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]-1-methylpyridin-1-ium

Drug info:

PubChemData

Smile

CSC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)O)O)O)NC(=O)C4=CC(=C(C(=C4)O)O)O

DOS

IR

Vibrations