Geometry & MOs

Info

ID:	141201
PubChem CID:	52836445
Reduced:	Cl2O2N3C18H19 (1)
Stoich.:	A2B2C3D18E19 (1)
Weight, g/mol:	399.297131
ΔH_f, kcal/mol:	-15.96
Dipole, Da:	1.96
IP(EA), eV:	-9.07(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

tert-butyl N-methyl-N-[[(3S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]piperidin-1-ium-3-yl]methyl]carbamate

Drug info:

PubChemData

Smile

C1C[C@H](OC1)CN(CC2=CC=CO2)CC3=CN4C=C(C=C(C4=N3)Cl)Cl

DOS

IR

Vibrations