Geometry & MOs

Info

ID:

11177

PubChem CID:

111574

Reduced:

S3O4N5C40H40 (1)

Stoich.:

A3B4C5D40E40 (1)

Weight, g/mol:

750.224243

ΔHf, kcal/mol:

52.58

Dipole, Da:

7.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.702807

Charge, e:

 1

Chem-info

IUPAC name:

4-[2-[[3-ethyl-5-[2-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4-methylpyrimido[1,2-a]benzimidazol-1-ium-1-yl]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCN1C(=CC=C2C(=O)N(C(=CC3=[N+](C4=NC5=CC=CC=C5N4C(=C3)C)CCCCS(=O)(=O)O)S2)CC)SC(=C1C6=CC=CC=C6)C7=CC=CC=C7

DOS

IR

Vibrations