Geometry & MOs

Info

ID:	158023
PubChem CID:	56459413
Reduced:	SO4N5C22H31 (1)
Stoich.:	AB4C5D22E31 (1)
Weight, g/mol:	439.225326
ΔH_f, kcal/mol:	-48.85
Dipole, Da:	7.9
IP(EA), eV:	-8.72(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-ylsulfonyl)-N-[2-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline

Drug info:

PubChemData

Smile

CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(C=C2)NCC(C)N3CCN(CC3)C)[N+](=O)[O-]

DOS

IR

Vibrations