Geometry & MOs

Info

ID:	230856
PubChem CID:	87572150
Reduced:	NaO6C12H19 (1)
Stoich.:	AB6C12D19 (1)
Weight, g/mol:	440.218546
ΔH_f, kcal/mol:	-338.16
Dipole, Da:	7.14
IP(EA), eV:	-9.48(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxybenzoyl]-N,2-dimethyl-1,3-dihydroisoindol-2-ium-5-carboxamide

Drug info:

PubChemData

Smile

CCCCCC(=O)C(C)(C(=O)[O-])OC(=O)C(C)O.[Na+]

DOS

IR

Vibrations