Geometry & MOs

Info

ID:	179605
PubChem CID:	76509702
Reduced:	N4O4C27H32 (1)
Stoich.:	A4B4C27D32 (1)
Weight, g/mol:	439.249135
ΔH_f, kcal/mol:	-95.41
Dipole, Da:	5.64
IP(EA), eV:	-8.83(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-amino-6-[(1,3-dibutyl-6-oxo-2-sulfanylidene-1,3-diazinan-4-yl)amino]-1,3-diethyl-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CCCCC(C(=O)N(C1=CC=CC2=CC=CC=C21)N)N(C(=O)C(C)N)C(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations