Geometry & MOs

Info

ID:	167334
PubChem CID:	74810729
Reduced:	S2O3N4C18H29 (1)
Stoich.:	A2B3C4D18E29 (1)
Weight, g/mol:	437.277733
ΔH_f, kcal/mol:	-72.21
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918278
Charge, e:	1

Chem-info

IUPAC name:

N-(2-imidazol-1-yl-1-phenylethyl)-4-[5-[(4-methylpiperidin-1-ium-1-yl)methyl]tetrazol-1-yl]butanamide

Drug info:

PubChemData

Smile

CCCS(=O)(=O)C1=NC=C(N1CC2CCCO2)C[NH+](C)CC3=NC(=CS3)C

DOS

IR

Vibrations