Geometry & MOs

Info

ID:	174208
PubChem CID:	75740211
Reduced:	SN2O7C22H25 (1)
Stoich.:	AB2C7D22E25 (1)
Weight, g/mol:	285.290589
ΔH_f, kcal/mol:	-210.14
Dipole, Da:	4.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763168
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(2-ethylbutyl)-1-(3-methylbutyl)piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)S(=O)(=O)N2C(=O)CC(N(C2=O)CC3=CC=C(C=C3)OCC)[O-]

DOS

IR

Vibrations