Geometry & MOs

Info

ID:	173166
PubChem CID:	75605088
Reduced:	ClON5C27H41 (1)
Stoich.:	ABC5D27E41 (1)
Weight, g/mol:	467.326026
ΔH_f, kcal/mol:	43.03
Dipole, Da:	9.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.957975
Charge, e:	0

Chem-info

IUPAC name:

6-(methoxyamino)-9-methyl-7-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)purin-9-ium-2-olate

Drug info:

PubChemData

Smile

CC(=CCCC(=CCCC(=CCCC(=CCN1C=[N+](C2=NC(=NC(=C21)NOC)Cl)C)C)C)C)C

DOS

IR

Vibrations