Geometry & MOs

Info

ID:

166375

PubChem CID:

74679882

Reduced:

O2S2N4C23H23 (1)

Stoich.:

A2B2C4D23E23 (1)

Weight, g/mol:

513.141893

ΔHf, kcal/mol:

42.63

Dipole, Da:

11.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.105037

Charge, e:

 1

Chem-info

IUPAC name:

3-benzyl-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CCN1C(=O)C(=CC2=C(N=C3C(=CC=C[NH+]3C2=O)C)N(C)CC4=CC=CC=C4)SC1=S

DOS

IR

Vibrations