Geometry & MOs

Info

ID:	129266
PubChem CID:	51072109
Reduced:	NNaO7C24H26 (1)
Stoich.:	ABC7D24E26 (1)
Weight, g/mol:	361.134779
ΔH_f, kcal/mol:	-224.27
Dipole, Da:	29.19
IP(EA), eV:	-7.87(-2.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-tert-butylphenyl)sulfanylethyl]pyridine;oxalic acid

Drug info:

PubChemData

Smile

CCCCO.CCC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)[O-].[Na+]

DOS

IR

Vibrations