Geometry & MOs

Info

ID:	14605
PubChem CID:	415893
Reduced:	O3N5C21H30 (1)
Stoich.:	A3B5C21D30 (1)
Weight, g/mol:	400.234865
ΔH_f, kcal/mol:	-56.19
Dipole, Da:	6.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751026
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]phenoxy]ethyl-diethyl-methylazanium

Drug info:

PubChemData

Smile

CC[N+](C)(CC)CCOC1=CC=C(C=C1)CC2=NC3=C(N2)C(=O)N(C(=O)N3C)C

DOS

IR

Vibrations