Geometry & MOs

Info

ID:	178466
PubChem CID:	76333285
Reduced:	ClN3O4C17H22 (1)
Stoich.:	AB3C4D17E22 (1)
Weight, g/mol:	397.11873
ΔH_f, kcal/mol:	-166.58
Dipole, Da:	9.98
IP(EA), eV:	-8.79(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(1-decylpyridin-1-ium-3-yl)-3-methyl-1,2,4-thiadiazole;bromide

Drug info:

PubChemData

Smile

CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)C)C2=C(N=CN2)Cl)C(=O)OC

DOS

IR

Vibrations