Geometry & MOs

Info

ID:

438911

PubChem CID:

135228672

Reduced:

N2O5C29H36 (1)

Stoich.:

A2B5C29D36 (1)

Weight, g/mol:

502.355929

ΔHf, kcal/mol:

-181.85

Dipole, Da:

9.78

IP(EA), eV:

 -8.47(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z,1Z)-1-[3-tert-butyl-7-ethyl-6-[(2E,4Z)-6-(ethylamino)hepta-2,4,6-trien-3-yl]-3,4-dihydro-2H-isoquinolin-1-ylidene]-3-(1-ethoxyethenyl)pent-3-en-2-one

Drug info:

PubChemData

Smile

CCN1C=C(C=CC1(C)O)C2=C(C=C3C(=C2)CC(N4C3=CC(=O)C(=C4)C(=O)OCC)C(C)(C)C)OC

DOS

IR

Vibrations