Geometry & MOs

Info

ID:	189485
PubChem CID:	77864551
Reduced:	N5O7C32H51 (1)
Stoich.:	A5B7C32D51 (1)
Weight, g/mol:	447.225697
ΔH_f, kcal/mol:	-323.06
Dipole, Da:	8.74
IP(EA), eV:	-9.51(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-aminopropyl-[1-[(4-cyanoisoquinolin-3-yl)methyl]-7-ethyl-3-methyl-2,6-dioxo-5H-purin-8-ylidene]-methylazanium

Drug info:

PubChemData

Smile

CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)O

DOS

IR

Vibrations