Geometry & MOs

Info

ID:	40432
PubChem CID:	8144112
Reduced:	O2N3C22H26 (1)
Stoich.:	A2B3C22D26 (1)
Weight, g/mol:	339.164343
ΔH_f, kcal/mol:	1.98
Dipole, Da:	14.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.898847
Charge, e:	1

Chem-info

IUPAC name:

1-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzimidazole-2-thione

Drug info:

PubChemData

Smile

CC(C)C1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations