Geometry & MOs

Info

ID:	179926
PubChem CID:	76557826
Reduced:	O3N7C25H30 (1)
Stoich.:	A3B7C25D30 (1)
Weight, g/mol:	538.256663
ΔH_f, kcal/mol:	-2.1
Dipole, Da:	5.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833437
Charge, e:	1

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-3-methyl-1-[(3-methylbenzo[b][1,4]benzoxazepin-6-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=CC=CC=C5OCC4)C

DOS

IR

Vibrations