Geometry & MOs

Info

ID:	139683
PubChem CID:	52580140
Reduced:	BrNF2O2C17H19 (1)
Stoich.:	ABC2D2E17F19 (1)
Weight, g/mol:	398.202148
ΔH_f, kcal/mol:	-118.11
Dipole, Da:	5.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.127137
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-N,4-N-dibutyl-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=C(C=C1)Br)CC2=CC(=C(C=C2)OC)OC(F)F

DOS

IR

Vibrations