Geometry & MOs

Info

ID:	180020
PubChem CID:	76567580
Reduced:	O5N8C26H31 (1)
Stoich.:	A5B8C26D31 (1)
Weight, g/mol:	530.251578
ΔH_f, kcal/mol:	-54.6
Dipole, Da:	5.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835132
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-2,6-dioxo-1-(quinolin-6-ylmethyl)-5H-purin-3-yl]acetate

Drug info:

PubChemData

Smile

CC#CCN1C2C(=NC1=[N+]3CCCC(C3)N)N(C(=O)N(C2=O)CC4=C(C=CC=N4)C#N)CC(=O)OCCOC

DOS

IR

Vibrations