Geometry & MOs

Info

ID:	167108
PubChem CID:	74781981
Reduced:	ON2C21H29 (1)
Stoich.:	AB2C21D29 (1)
Weight, g/mol:	424.260017
ΔH_f, kcal/mol:	-7.01
Dipole, Da:	2.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016066
Charge, e:	1

Chem-info

IUPAC name:

N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-1-ium-2-yl]-N-[2-(oxan-4-yl)ethyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NC(=C(O2)C)C[NH+]3CCC4CCCCC4C3

DOS

IR

Vibrations