Geometry & MOs

Info

ID:

166644

PubChem CID:

74720911

Reduced:

N4O4C26H29 (1)

Stoich.:

A4B4C26D29 (1)

Weight, g/mol:

517.136808

ΔHf, kcal/mol:

-69.18

Dipole, Da:

5.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761248

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CN2C1=NC(=C2C(=C3C(N(C(=O)C3=O)CC[NH+]4CCOCC4)C5=CC=CC=C5)O)C

DOS

IR

Vibrations