Geometry & MOs

Info

ID:	166697
PubChem CID:	74723236
Reduced:	N3O6H20C23 (1)
Stoich.:	A3B6C20D23 (1)
Weight, g/mol:	332.179659
ΔH_f, kcal/mol:	-76.61
Dipole, Da:	17.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.047977
Charge, e:	1

Chem-info

IUPAC name:

3-[5-(1-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-yl]sulfanylpropyl-dimethylazanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC(=O)NCC(=O)NN=CC2=CC=C(O2)C3=CC=CC=C3C(=O)[O-]

DOS

IR

Vibrations