Geometry & MOs

Info

ID:	166678
PubChem CID:	74723217
Reduced:	O3N6C26H37 (1)
Stoich.:	A3B6C26D37 (1)
Weight, g/mol:	436.175157
ΔH_f, kcal/mol:	-52.52
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.853848
Charge, e:	1

Chem-info

IUPAC name:

1-[2-[2-[2-(2-chloroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-1-yl]acetyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C2N=C3C(=CC(=C([NH+]3CCC[NH+]4CCOCC4)N)C(=O)NC5CCCCC5)C(=O)[N+]2=CC=C1

DOS

IR

Vibrations