Geometry & MOs

Info

ID:

45144

PubChem CID:

10508360

Reduced:

ClN2O8C34H41 (1)

Stoich.:

AB2C8D34E41 (1)

Weight, g/mol:

642.320606

ΔHf, kcal/mol:

-297.45

Dipole, Da:

3.57

IP(EA), eV:

 -8.69(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(R)-[(2S,4S,5S)-5-[4-[(3S,4S,6S)-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]buta-1,3-diynyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

Drug info:

PubChemData

Smile

C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O1)CC(C)C)CC2=CC(=C(C=C2)OC)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4

DOS

IR

Vibrations