Geometry & MOs

Info

ID:	232723
PubChem CID:	87576816
Reduced:	ClO4N6C22H29 (1)
Stoich.:	AB4C6D22E29 (1)
Weight, g/mol:	401.210327
ΔH_f, kcal/mol:	-125.76
Dipole, Da:	4.23
IP(EA), eV:	-8.85(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1Z)-1-(5-benzyl-4-butyl-5-methyl-3,6-dioxopiperazin-2-ylidene)ethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=CN=C1CN2CC(C3=C2N=C(N=C3Cl)N)CC(=O)N)COC4CCCCO4)OC

DOS

IR

Vibrations