Geometry & MOs

Info

ID:	139022
PubChem CID:	52460686
Reduced:	ClN2O2C15H23 (1)
Stoich.:	AB2C2D15E23 (1)
Weight, g/mol:	439.294725
ΔH_f, kcal/mol:	-111.93
Dipole, Da:	2.36
IP(EA), eV:	-9.47(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

4-tert-butyl-N-[(2S)-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methylamino]-1-oxopropan-2-yl]benzamide

Drug info:

PubChemData

Smile

CCC(CC)(CNC(=O)N[C@H](C)C1=CC=C(C=C1)Cl)O

DOS

IR

Vibrations