Geometry & MOs

Info

ID:

438897

PubChem CID:

135228657

Reduced:

N3C35H53 (1)

Stoich.:

A3B35C53 (1)

Weight, g/mol:

473.267842

ΔHf, kcal/mol:

42.43

Dipole, Da:

3.27

IP(EA), eV:

 -8.63(0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC(=C)/C(=C/C)/C(=C)/C=C(\C)/C1=C(C=C(C(=C1)CC)/C(=C/N)/C=N\CNCC=C)CC(C)C(C)(C)C

DOS

IR

Vibrations