Geometry & MOs

Info

ID:

439011

PubChem CID:

135228773

Reduced:

O3N4C31H42 (1)

Stoich.:

A3B4C31D42 (1)

Weight, g/mol:

457.272927

ΔHf, kcal/mol:

-71.2

Dipole, Da:

11.58

IP(EA), eV:

 -9.08(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[9-[(3E,5E)-6-amino-6-(azetidin-1-yl)hexa-1,3,5-trien-3-yl]-6-tert-butyl-10-hydroxy-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethanone

Drug info:

PubChemData

Smile

CCCN(CCC)C(=N)/N=C\C(=C/C)\C1=C(C=C2C(=C1)CC(N3C2=CC(=O)C(=C3)C(=O)C)C(C)(C)C)OC

DOS

IR

Vibrations