Geometry & MOs

Info

ID:	165126
PubChem CID:	74502858
Reduced:	O2N5C24H30 (1)
Stoich.:	A2B5C24D30 (1)
Weight, g/mol:	414.312053
ΔH_f, kcal/mol:	-2.35
Dipole, Da:	5.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.448018
Charge, e:	1

Chem-info

IUPAC name:

[1-[3-[(2-cyclopentylacetyl)amino]phenyl]piperidin-4-yl]-(2,2-dimethyloxan-4-yl)azanium

Drug info:

PubChemData

Smile

CC1=NN(C=C1CN(C)C(=O)CC2C(=O)NCC[NH+]2CC3=CC4=CC=CC=C4C=C3)C

DOS

IR

Vibrations