Geometry & MOs

Info

ID:	84814
PubChem CID:	49870065
Reduced:	FSO2N4C16H21 (1)
Stoich.:	ABC2D4E16F21 (1)
Weight, g/mol:	570.412261
ΔH_f, kcal/mol:	-77.88
Dipole, Da:	5.2
IP(EA), eV:	-10.06(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(2,5-difluorophenyl)methyl]-6-methoxy-5-octoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CCC[C@@](C2)(N3C=NN=C3)F

DOS

IR

Vibrations