Geometry & MOs

Info

ID:	228841
PubChem CID:	87565931
Reduced:	BrNOC8H16 (1)
Stoich.:	ABCD8E16 (1)
Weight, g/mol:	327.150429
ΔH_f, kcal/mol:	-86.75
Dipole, Da:	7.41
IP(EA), eV:	-9.39(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methylbenzenesulfonate;1-(2-methylpropyl)piperidin-1-ium-4-one

Drug info:

PubChemData

Smile

CC(C)[NH+]1CCC(=O)CC1.[Br-]

DOS

IR

Vibrations