Geometry & MOs

Info

ID:

179927

PubChem CID:

76557827

Reduced:

O3N7C30H32 (1)

Stoich.:

A3B7C30D32 (1)

Weight, g/mol:

521.266499

ΔHf, kcal/mol:

30.34

Dipole, Da:

4.63

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.845644

Charge, e:

 1

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-3-methyl-1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC#CCN1C2C(=NC1=[N+]3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=C(C=CC(=C5)C)OC6=CC=CC=C64)C

DOS

IR

Vibrations