Geometry & MOs

Info

ID:

26169

PubChem CID:

639827

Reduced:

N7O17C52H69 (1)

Stoich.:

A7B17C52D69 (1)

Weight, g/mol:

339.116724

ΔHf, kcal/mol:

-727.8

Dipole, Da:

14.69

IP(EA), eV:

 -8.98(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-ethylsulfanyl-6-hydroxy-5-methyl-1,3-diphenylpyrimidin-1-ium-4-one

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)OCCOCCOCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C

DOS

IR

Vibrations