Geometry & MOs

Info

ID:

66204

PubChem CID:

46500425

Reduced:

ON2S2C20H21 (1)

Stoich.:

AB2C2D20E21 (1)

Weight, g/mol:

377.16876

ΔHf, kcal/mol:

19.95

Dipole, Da:

4.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.919438

Charge, e:

 1

Chem-info

IUPAC name:

2-[(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol

Drug info:

PubChemData

Smile

CC[N+]1=C(SC2=CC=CC=C21)/C=C\3/N(C4=C(S3)C=CC(=C4)C)CCO

DOS

IR

Vibrations