Geometry & MOs

Info

ID:	297999
PubChem CID:	117645253
Reduced:	BrNNaC19H42 (1)
Stoich.:	ABCD19E42 (1)
Weight, g/mol:	284.144616
ΔH_f, kcal/mol:	-92.07
Dipole, Da:	8.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750622
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methylphenyl)octane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC[N+](C)(C)C.[Na].[Br-]

DOS

IR

Vibrations