Geometry & MOs

Info

ID:	166739
PubChem CID:	74727465
Reduced:	N2O2C16H25 (1)
Stoich.:	A2B2C16D25 (1)
Weight, g/mol:	323.165406
ΔH_f, kcal/mol:	-72.49
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755248
Charge, e:	1

Chem-info

IUPAC name:

2-(4-methylpiperazin-4-ium-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CCC(C)(C)[NH2+]CC(=O)NC1CCOC2=CC=CC=C12

DOS

IR

Vibrations