Geometry & MOs

Info

ID:	173122
PubChem CID:	75600834
Reduced:	ClN4C18H18 (1)
Stoich.:	AB4C18D18 (1)
Weight, g/mol:	504.262422
ΔH_f, kcal/mol:	125.32
Dipole, Da:	2.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.395370
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-(anilinomethyl)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CN(C)C[C]1[CH][CH][CH][C]1C=NNC2=C3C=CC(=CC3=NC=C2)Cl

DOS

IR

Vibrations