Geometry & MOs

Info

ID:

11176

PubChem CID:

111573

Reduced:

S3O4N5H39C40 (1)

Stoich.:

A3B4C5D39E40 (1)

Weight, g/mol:

749.216418

ΔHf, kcal/mol:

9.99

Dipole, Da:

10.13

IP(EA), eV:

 -8.13(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

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-sulfonate

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