Geometry & MOs

Info

ID:	14294
PubChem CID:	408339
Reduced:	NO3C34H34 (1)
Stoich.:	AB3C34D34 (1)
Weight, g/mol:	504.253869
ΔH_f, kcal/mol:	-28.07
Dipole, Da:	9.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.033897
Charge, e:	1

Chem-info

IUPAC name:

6-hydroxy-5-(4-nonylpyridin-1-ium-1-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaene-3,4-dione

Drug info:

PubChemData

Smile

CCCCCCCCCC1=CC=[N+](C=C1)C2=C(C3=C(C4C5=CC=CC=C5C3C6=CC=CC=C46)C(=O)C2=O)O

DOS

IR

Vibrations