Geometry & MOs

Info

ID:

165002

PubChem CID:

74481682

Reduced:

ClN2O5C20H21 (1)

Stoich.:

AB2C5D20E21 (1)

Weight, g/mol:

515.251444

ΔHf, kcal/mol:

-104.8

Dipole, Da:

9.96

IP(EA), eV:

 -8.87(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

5-[[2-(dipropylamino)-7-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

C[NH+](C)CCN1C(C(=C(C2=C(C=CC(=C2)Cl)OC)[O-])C(=O)C1=O)C3=CC=CO3

DOS

IR

Vibrations