Geometry & MOs

Info

ID:	9014
PubChem CID:	85007
Reduced:	NSO3C12H13 (1)
Stoich.:	ABC3D12E13 (1)
Weight, g/mol:	251.061614
ΔH_f, kcal/mol:	-57.1
Dipole, Da:	17.84
IP(EA), eV:	-9.55(-2.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-isoquinolin-2-ium-2-ylpropane-1-sulfonate

Drug info:

PubChemData

Smile

C1=CC=C2C=[N+](C=CC2=C1)CCCS(=O)(=O)[O-]

DOS

IR

Vibrations