Geometry & MOs

Info

ID:	40780
PubChem CID:	8144690
Reduced:	S2O3N4C18H29 (1)
Stoich.:	A2B3C4D18E29 (1)
Weight, g/mol:	412.160283
ΔH_f, kcal/mol:	-71.58
Dipole, Da:	3.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803889
Charge, e:	0

Chem-info

IUPAC name:

1-butyl-N,N-dimethyl-3-(morpholin-4-ylmethyl)-2-sulfanylidenebenzimidazole-5-sulfonamide

Drug info:

PubChemData

Smile

CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N(C)C)N(C1=S)C[NH+]3CCOCC3

DOS

IR

Vibrations