Geometry & MOs

Info

ID:

380930

PubChem CID:

134971530

Reduced:

O4N6C55H57 (1)

Stoich.:

A4B6C55D57 (1)

Weight, g/mol:

768.436304

ΔHf, kcal/mol:

79.28

Dipole, Da:

3.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.346863

Charge, e:

 0

Chem-info

IUPAC name:

(2R,9R)-2-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-9-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3,8,18,24-tetraoxa-5,6,13,29-tetrazahexacyclo[23.6.2.24,7.214,17.010,15.028,32]heptatriaconta-1(32),4,6,10(15),11,13,16,25(33),26,28,30,34,36-tridecaene

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@H]4CC[N+]3(CC4C=C)CC5=CC=CC=C5)OC6=NN=C(C7=CC=CC=C76)O[C@@H]([C@@H]8CC9CCN8CC9C=C)C1=C2C=C(C=CC2=NC=C1)OC

DOS

IR

Vibrations