Geometry & MOs

Info

ID:	192523
PubChem CID:	78279815
Reduced:	O3N4C19H27 (1)
Stoich.:	A3B4C19D27 (1)
Weight, g/mol:	305.222903
ΔH_f, kcal/mol:	-77.08
Dipole, Da:	3.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772750
Charge, e:	1

Chem-info

IUPAC name:

2-(azocan-1-ium-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=C(C=C1)OCO2)N3CC[N+](=C4CCCCN4)CC3

DOS

IR

Vibrations