Geometry & MOs

Info

ID:	9516
PubChem CID:	90475
Reduced:	SCl2N2O3C13H17 (1)
Stoich.:	AB2C2D3E13F17 (1)
Weight, g/mol:	351.033694
ΔH_f, kcal/mol:	-117.28
Dipole, Da:	2.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.901380
Charge, e:	1

Chem-info

IUPAC name:

3-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCN1C(=[N+](C2=CC(=C(C=C21)Cl)Cl)CCCS(=O)(=O)O)C

DOS

IR

Vibrations