Geometry & MOs

Info

ID:	296691
PubChem CID:	117588848
Reduced:	NO2C21H30 (1)
Stoich.:	AB2C21D30 (1)
Weight, g/mol:	417.243457
ΔH_f, kcal/mol:	-41.64
Dipole, Da:	0.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.958622
Charge, e:	0

Chem-info

IUPAC name:

1-(1-benzylazepan-1-ium-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol;chloride

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)OCC(C[N+](C)(C)CC2=CC=CC=C2)O)C

DOS

IR

Vibrations