Geometry & MOs

Info

ID:	134796
PubChem CID:	51757416
Reduced:	ClN3O4C25H32 (1)
Stoich.:	AB3C4D25E32 (1)
Weight, g/mol:	504.294785
ΔH_f, kcal/mol:	-95.15
Dipole, Da:	4.58
IP(EA), eV:	-9.9(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-hexyl-3,5-dinitro-N-[(Z,2S)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)pent-3-en-2-yl]benzamide

Drug info:

PubChemData

Smile

CCCCCCN([C@H](C1=CC=C(C=C1)[N+](=O)[O-])C(=O)NC(C)(C)C)C(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations