Geometry & MOs

Info

ID:	8942
PubChem CID:	83853
Reduced:	NSCl2O6C21H27 (1)
Stoich.:	ABC2D6E21F27 (1)
Weight, g/mol:	491.093614
ΔH_f, kcal/mol:	-215.31
Dipole, Da:	8.04
IP(EA), eV:	-9.77(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-carboxypropyl)-N,N-bis(2-chloroethyl)benzeneamine oxide;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC=C1CCCC(=O)O)[N+](CCCl)(CCCl)[O-]

DOS

IR

Vibrations