Geometry & MOs

Info

ID:	66200
PubChem CID:	46500421
Reduced:	N2S3O4C21H22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	463.081996
ΔH_f, kcal/mol:	-94.48
Dipole, Da:	16.91
IP(EA), eV:	-8.73(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	1

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-sulfonic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations