Geometry & MOs

Info

ID:	438979
PubChem CID:	135228740
Reduced:	PO5C19H25 (1)
Stoich.:	AB5C19D25 (1)
Weight, g/mol:	406.262028
ΔH_f, kcal/mol:	-181.63
Dipole, Da:	1.81
IP(EA), eV:	-8.47(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z,1Z)-1-[3-tert-butyl-6-[(Z)-1-iminobut-2-en-2-yl]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-3-prop-1-en-2-ylpent-3-en-2-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CC[C@H](CC2=CC(=C(C=C2)O)OC)COP)O

DOS

IR

Vibrations