Geometry & MOs

Info

ID:	64159
PubChem CID:	29197067
Reduced:	SN3O3C15H21 (1)
Stoich.:	AB3C3D15E21 (1)
Weight, g/mol:	468.05071
ΔH_f, kcal/mol:	-119.31
Dipole, Da:	6.94
IP(EA), eV:	-8.92(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-bromophenyl)-3-(2,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@H](O1)C)C(=O)CC2=CSC(=N2)N3CCCC3=O

DOS

IR

Vibrations