Geometry & MOs

Info

ID:	14494
PubChem CID:	413269
Reduced:	N2O3C27H47 (1)
Stoich.:	A2B3C27D47 (1)
Weight, g/mol:	447.358668
ΔH_f, kcal/mol:	-116.98
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.972227
Charge, e:	1

Chem-info

IUPAC name:

N-(2-hydroxyethyl)-N-(2-pyridin-1-ium-1-ylacetyl)octadecanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCC(=O)N(CCO)C(=O)C[N+]1=CC=CC=C1

DOS

IR

Vibrations