Geometry & MOs

Info

ID:

166860

PubChem CID:

74745029

Reduced:

O2N9C27H28 (1)

Stoich.:

A2B9C27D28 (1)

Weight, g/mol:

491.178673

ΔHf, kcal/mol:

163.71

Dipole, Da:

6.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.315996

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=C5C=CC=CC5=CC6=CC=CC=C64

DOS

IR

Vibrations