Geometry & MOs

Info

ID:	134261
PubChem CID:	51670748
Reduced:	NSCl2O6H11C15 (1)
Stoich.:	ABC2D6E11F15 (1)
Weight, g/mol:	227.236148
ΔH_f, kcal/mol:	-121.38
Dipole, Da:	7.23
IP(EA), eV:	-9.71(-3.13)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(2R)-2-[(4-ethylpiperazin-4-ium-1-yl)methyl]azepan-1-ium

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1[N-]S(=O)(=O)C2=C(C=CC(=C2)C(=O)[O-])Cl)Cl)OC

DOS

IR

Vibrations