Geometry & MOs

Info

ID:	141490
PubChem CID:	52882661
Reduced:	O2N7C17H26 (1)
Stoich.:	A2B7C17D26 (1)
Weight, g/mol:	376.260017
ΔH_f, kcal/mol:	29.02
Dipole, Da:	4.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803312
Charge, e:	1

Chem-info

IUPAC name:

tert-butyl N-[2-[[(2R)-1-benzylpiperidin-1-ium-2-yl]methylamino]-2-oxoethyl]-N-methylcarbamate

Drug info:

PubChemData

Smile

CCC1=NOC(=N1)C[NH+](C)[C@@H](C)C(=O)N2CCN(CC2)C3=NC=CC=N3

DOS

IR

Vibrations