Geometry & MOs

Info

ID:	84796
PubChem CID:	49869963
Reduced:	N2O2C33H47 (1)
Stoich.:	A2B2C33D47 (1)
Weight, g/mol:	556.319362
ΔH_f, kcal/mol:	-55.66
Dipole, Da:	4.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.178736
Charge, e:	1

Chem-info

IUPAC name:

2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-heptyl-6-methoxy-5-octoxy-3,4-dihydroisoquinolin-2-ium

Drug info:

PubChemData

Smile

CCCCCCCCOC1=C(C=CC2=C1CC[N+](=C2CCCCCCC)CC3=CC=CC=C3C#N)OC

DOS

IR

Vibrations