Geometry & MOs

Info

ID:

179929

PubChem CID:

76557829

Reduced:

O2N8C29H31 (1)

Stoich.:

A2B8C29D31 (1)

Weight, g/mol:

503.251912

ΔHf, kcal/mol:

81.64

Dipole, Da:

6.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.833062

Charge, e:

 1

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxo-3H-1,5-benzodiazepin-4-yl)methyl]-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(CC6=CC=CC=C64)N=CC=C5)C

DOS

IR

Vibrations