Geometry & MOs

Info

ID:	222607
PubChem CID:	85305613
Reduced:	BrNSO2C17H18 (1)
Stoich.:	ABCD2E17F18 (1)
Weight, g/mol:	300.105825
ΔH_f, kcal/mol:	14.19
Dipole, Da:	18.49
IP(EA), eV:	-6.81(-2.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 3-[1-(2-phenylsulfanylethyl)pyridin-1-ium-3-yl]prop-2-enoate

Drug info:

PubChemData

Smile

COC(=O)C=CC1=C[N+](=CC=C1)CCSC2=CC=CC=C2.[Br-]

DOS

IR

Vibrations