Geometry & MOs

Info

ID:	13586
PubChem CID:	301228
Reduced:	SN4O6C20H26 (1)
Stoich.:	AB4C6D20E26 (1)
Weight, g/mol:	450.157306
ΔH_f, kcal/mol:	-83.34
Dipole, Da:	5.94
IP(EA), eV:	-9.4(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-4-[4-(butylamino)-3-nitrophenyl]sulfonyl-2-nitroaniline

Drug info:

PubChemData

Smile

CCCCNC1=C(C=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)NCCCC)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations