Geometry & MOs

Info

ID:	194035
PubChem CID:	78472359
Reduced:	OSN2C20H31 (1)
Stoich.:	ABC2D20E31 (1)
Weight, g/mol:	397.249118
ΔH_f, kcal/mol:	-29.59
Dipole, Da:	8.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.982076
Charge, e:	1

Chem-info

IUPAC name:

1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-(1-phenylethyl)piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC1CCCN(C1)C(=O)C2CC[NH+](CC2)CC3=CC=C(C=C3)SC

DOS

IR

Vibrations