Geometry & MOs

Info

ID:	81892
PubChem CID:	49855311
Reduced:	CH (18)
Stoich.:	AB (18)
Weight, g/mol:	429.170686
ΔH_f, kcal/mol:	119.9
Dipole, Da:	0.63
IP(EA), eV:	-8.68(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C#CC(=C)C)C)C#CC(=C)C

DOS

IR

Vibrations