Geometry & MOs

Info

ID:

438746

PubChem CID:

135228499

Reduced:

N3O4C24H29 (1)

Stoich.:

A3B4C24D29 (1)

Weight, g/mol:

423.252192

ΔHf, kcal/mol:

-110.16

Dipole, Da:

9.35

IP(EA), eV:

 -8.99(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-2-[(2Z)-2-[3-tert-butyl-6-[(Z)-1-(dimethylamino)-3-iminoprop-1-enyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]acetyl]but-2-enoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=CN2C(CC3=CC(=C(C=C3C2=CC1=O)OC)/C(=C/N)/C=N)C(C)(C)C

DOS

IR

Vibrations