Geometry & MOs

Info

ID:	54671
PubChem CID:	17389078
Reduced:	SN4O4C18H20 (1)
Stoich.:	AB4C4D18E20 (1)
Weight, g/mol:	381.10519
ΔH_f, kcal/mol:	4.94
Dipole, Da:	4.88
IP(EA), eV:	-8.95(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl-[2-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)ethyl]-dimethylazanium;bromide

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)CNC(=S)NN/C=C/2\C=CC=CC2=O)[N+](=O)[O-]

DOS

IR

Vibrations