Geometry & MOs

Info

ID:	137972
PubChem CID:	52293530
Reduced:	O2N3C22H30 (1)
Stoich.:	A2B3C22D30 (1)
Weight, g/mol:	414.312053
ΔH_f, kcal/mol:	-45.44
Dipole, Da:	5.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.005737
Charge, e:	1

Chem-info

IUPAC name:

(3R)-N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]phenyl]methyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[NH+](C1)CC2=CC=C(C=C2)CNC(=O)C3=CC(=CN3)C(=O)C)C

DOS

IR

Vibrations