Geometry & MOs

Info

ID:

179928

PubChem CID:

76557828

Reduced:

O2N6C31H33 (1)

Stoich.:

A2B6C31D33 (1)

Weight, g/mol:

523.256997

ΔHf, kcal/mol:

62.26

Dipole, Da:

7.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.831752

Charge, e:

 1

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-3-methyl-1-(11H-pyrido[3,2-c][2]benzazepin-6-ylmethyl)-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC#CCN1C2C(=NC1=[N+]3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC5=CC=CC=C5CC6=CC=CC=C64)C

DOS

IR

Vibrations