Geometry & MOs

Info

ID:	191221
PubChem CID:	78119789
Reduced:	O2N8C23H28 (1)
Stoich.:	A2B8C23D28 (1)
Weight, g/mol:	473.241347
ΔH_f, kcal/mol:	36.29
Dipole, Da:	5.92
IP(EA), eV:	-9.29(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-(piperazin-1-ylmethyl)-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CC#CCN1C2C(N=C1CNCCN)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C

DOS

IR

Vibrations