Geometry & MOs

Info

ID:	27859
PubChem CID:	823931
Reduced:	ClN2O2H11C16 (1)
Stoich.:	AB2C2D11E16 (1)
Weight, g/mol:	298.204513
ΔH_f, kcal/mol:	2.47
Dipole, Da:	6.88
IP(EA), eV:	-9.75(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R)-3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene]-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)C#N)Cl

DOS

IR

Vibrations