Geometry & MOs

Info

ID:	425748
PubChem CID:	135127785
Reduced:	ON3C28H31 (1)
Stoich.:	AB3C28D31 (1)
Weight, g/mol:	394.179361
ΔH_f, kcal/mol:	84.99
Dipole, Da:	7.76
IP(EA), eV:	-8.52(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(6-methoxy-7-propyl-3-pyridin-3-ylisoquinolin-1-yl)amino]benzonitrile

Drug info:

PubChemData

Smile

CCCC1=CC(=C(C=C1OC)N=C(C)/C(=C/C=C\C)/C=C)C(=C)NC2=CC=CC(=C2)C#N

DOS

IR

Vibrations