Geometry & MOs

Info

ID:	174906
PubChem CID:	75830071
Reduced:	OSN4C20H29 (1)
Stoich.:	ABC4D20E29 (1)
Weight, g/mol:	412.257572
ΔH_f, kcal/mol:	-23.62
Dipole, Da:	19.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756581
Charge, e:	1

Chem-info

IUPAC name:

N-[3-(4-methyl-2-phenylpiperazin-4-ium-1-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CCC(C12CC3CC(C1)CC(C3)C2)[NH2+]CC4=CC(=O)N5C(=N4)SC(=N5)C

DOS

IR

Vibrations