Geometry & MOs

Info

ID:	12087
PubChem CID:	129884
Reduced:	N3C33H44 (1)
Stoich.:	A3B33C44 (1)
Weight, g/mol:	482.353523
ΔH_f, kcal/mol:	63.56
Dipole, Da:	2.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.667900
Charge, e:	1

Chem-info

IUPAC name:

10-(1,6-diamino-3-phenylphenanthren-4-yl)decyl-trimethylazanium

Drug info:

PubChemData

Smile

C[N+](C)(C)CCCCCCCCCCC1=C2C(=C(C=C1C3=CC=CC=C3)N)C=CC4=C2C=C(C=C4)N

DOS

IR

Vibrations