Geometry & MOs

Info

ID:	227568
PubChem CID:	87562008
Reduced:	PSN2O7C22H31 (1)
Stoich.:	ABC2D7E22F31 (1)
Weight, g/mol:	589.391328
ΔH_f, kcal/mol:	-335.34
Dipole, Da:	4.4
IP(EA), eV:	-9.62(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[amino(benzoyl)amino]-3-methylbutan-2-yl]-dodecyl-dimethylazanium;4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CCCCC(NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2)N(C=O)P(=O)(OCC)OCC

DOS

IR

Vibrations