Geometry & MOs

Info

ID:

439000

PubChem CID:

135228762

Reduced:

N3O5C33H41 (1)

Stoich.:

A3B5C33D41 (1)

Weight, g/mol:

536.387898

ΔHf, kcal/mol:

-139.26

Dipole, Da:

6.85

IP(EA), eV:

 -8.44(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-tert-butyl-10-ethyl-2-methylidene-9-[1-methyl-2-(4-prop-1-en-2-ylpiperidin-1-yl)-2H-pyrimidin-5-yl]-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine

Drug info:

PubChemData

Smile

CCC(/C=N\C(=C=C)N1CCC(CC1)C(=O)O)C2=C(C=C3C(=C2)CC(N4C3=CC(=O)C(=C4)C(=O)C)C(C)(C)C)OC

DOS

IR

Vibrations