Geometry & MOs

Info

ID:	194907
PubChem CID:	78607280
Reduced:	FSN2O4C20H26 (1)
Stoich.:	ABC2D4E20F26 (1)
Weight, g/mol:	382.262028
ΔH_f, kcal/mol:	-139.82
Dipole, Da:	3.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754006
Charge, e:	2

Chem-info

IUPAC name:

1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC(COCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)F

DOS

IR

Vibrations