Geometry & MOs

Info

ID:	168252
PubChem CID:	74940595
Reduced:	ON3C19H30 (1)
Stoich.:	AB3C19D30 (1)
Weight, g/mol:	315.243639
ΔH_f, kcal/mol:	-16.49
Dipole, Da:	9.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967803
Charge, e:	1

Chem-info

IUPAC name:

azepan-1-yl-[4-[(3-methylpiperidin-1-ium-1-yl)methyl]phenyl]methanone

Drug info:

PubChemData

Smile

CC1CCC[NH+](C1)CC2=CC=C(C=C2)C(=O)N3CCN(CC3)C

DOS

IR

Vibrations