Geometry & MOs

Info

ID:	170095
PubChem CID:	75196196
Reduced:	SN2C22H23 (1)
Stoich.:	AB2C22D23 (1)
Weight, g/mol:	474.083863
ΔH_f, kcal/mol:	58.71
Dipole, Da:	2.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.182286
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

CC[N+]1=C(C=CC2=C1C=CC(=C2)C)C=C3N(C4=C(S3)C=CC(=C4)C)C

DOS

IR

Vibrations