Geometry & MOs

Info

ID:	173565
PubChem CID:	75653687
Reduced:	ClN3O4C18H19 (1)
Stoich.:	AB3C4D18E19 (1)
Weight, g/mol:	343.188249
ΔH_f, kcal/mol:	-99.12
Dipole, Da:	5.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.841035
Charge, e:	1

Chem-info

IUPAC name:

2-N-(3-methylphenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-1-ium-2,4-diamine

Drug info:

PubChemData

Smile

CCOC(=O)CC1=CC(=O)[N+]2=C(N1)C(C(=N2)COC)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations