Geometry & MOs

Info

ID:

66199

PubChem CID:

46500420

Reduced:

ON2S2C19H19 (1)

Stoich.:

AB2C2D19E19 (1)

Weight, g/mol:

462.074171

ΔHf, kcal/mol:

27.91

Dipole, Da:

3.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.996687

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[(Z)-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)[N+](=C(S2)/C=C\3/N(C4=CC=CC=C4S3)CCO)C

DOS

IR

Vibrations