Geometry & MOs

Info

ID:

379807

PubChem CID:

134464953

Reduced:

N2S2O8H33C36 (1)

Stoich.:

A2B2C8D33E36 (1)

Weight, g/mol:

541.177216

ΔHf, kcal/mol:

-175.59

Dipole, Da:

4.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.401728

Charge, e:

 1

Chem-info

IUPAC name:

1-methyl-2-[(Z,3E)-2-phenyl-3-(1-propylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium

Drug info:

PubChemData

Smile

CC1(/C(=C\C2=C(/C(=C/C3=[N+](C4=C(C3(C)C)C5=C(C=CC=C5S(=O)(=O)O)C=C4)C)/C2=O)O)/N(C6=C1C7=CC=CC=C7C(=C6)S(=O)(=O)O)C)C

DOS

IR

Vibrations