Geometry & MOs

Info

ID:	179542
PubChem CID:	76496077
Reduced:	N4O4C28H33 (1)
Stoich.:	A4B4C28D33 (1)
Weight, g/mol:	298.266051
ΔH_f, kcal/mol:	-23.12
Dipole, Da:	8.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.034433
Charge, e:	0

Chem-info

IUPAC name:

5-but-1-enyl-6-(2-methylprop-1-enyl)-4-prop-1-en-2-ylundeca-2,4,7-triene

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)N[N+]1(CCCC1)CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations