Geometry & MOs

Info

ID:

182091

PubChem CID:

76839959

Reduced:

N2S2H39C41 (1)

Stoich.:

A2B2C39D41 (1)

Weight, g/mol:

601.147573

ΔHf, kcal/mol:

129.7

Dipole, Da:

2.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.070718

Charge, e:

 1

Chem-info

IUPAC name:

1-ethyl-2-[[7-[(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]thieno[3,2-e][1,3]benzothiazol-1-ium

Drug info:

PubChemData

Smile

CC1=C(CC(CC1=CC2=[N+](C3=C(S2)C=C(C=C3)C4=CC=CC=C4)C)(C)C)C=CC=C5N(C6=C(S5)C=C(C=C6)C7=CC=CC=C7)C

DOS

IR

Vibrations