Geometry & MOs

Info

ID:	84795
PubChem CID:	49869951
Reduced:	O3N6H16C17 (1)
Stoich.:	A3B6C16D17 (1)
Weight, g/mol:	503.363754
ΔH_f, kcal/mol:	100.47
Dipole, Da:	7.15
IP(EA), eV:	-9.0(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C(C1=NC2=C(O1)C=CC(=C2)C#N)N3C=C(NN3)/C=C/C(=O)N=O

DOS

IR

Vibrations