Geometry & MOs

Info

ID:	228911
PubChem CID:	87566191
Reduced:	BrO5C18H19 (1)
Stoich.:	AB5C18D19 (1)
Weight, g/mol:	327.150429
ΔH_f, kcal/mol:	-145.4
Dipole, Da:	1.88
IP(EA), eV:	-8.59(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butan-2-ylpiperidin-1-ium-4-one;4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

COCCOC(=O)/C=C/C1=C(C2=CC=CC=C2C(=C1Br)OC)OC

DOS

IR

Vibrations