Geometry & MOs

Info

ID:	11768
PubChem CID:	120696
Reduced:	N2O4C29H33 (1)
Stoich.:	A2B4C29D33 (1)
Weight, g/mol:	473.244033
ΔH_f, kcal/mol:	-9.04
Dipole, Da:	4.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126008
Charge, e:	1

Chem-info

IUPAC name:

2-benzyl-5-(4-benzylmorpholin-4-ium-4-yl)-1-(4-nitrophenyl)pentan-1-one

Drug info:

PubChemData

Smile

C1COCC[N+]1(CCCC(CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4

DOS

IR

Vibrations