Geometry & MOs

Info

ID:	66205
PubChem CID:	46500427
Reduced:	OSN2C23H25 (1)
Stoich.:	ABC2D23E25 (1)
Weight, g/mol:	377.16876
ΔH_f, kcal/mol:	11.92
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.180829
Charge, e:	1

Chem-info

IUPAC name:

2-[(2Z)-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol

Drug info:

PubChemData

Smile

CC[N+]1=C(C=CC2=C1C=CC(=C2)C)/C=C\3/N(C4=C(S3)C=CC(=C4)C)CCO

DOS

IR

Vibrations