Geometry & MOs

Info

ID:

412153

PubChem CID:

135085027

Reduced:

BrON2C28H31 (2)

Stoich.:

ABC2D28E31 (2)

Weight, g/mol:

822.487277

ΔHf, kcal/mol:

108.9

Dipole, Da:

15.27

IP(EA), eV:

 -7.85(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

4-[(R)-[5-ethenyl-1-[[6-[[5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]naphthalen-2-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

Drug info:

PubChemData

Smile

C=CCO[C@@H](C1CC2CC[N+]1(CC2C=C)CC3=CC4=C(C=C3)C=C(C=C4)C[N+]56CCC(CC5[C@@H](C7=CC=NC8=CC=CC=C78)OCC=C)C(C6)C=C)C9=CC=NC1=CC=CC=C91.[Br-].[Br-]

DOS

IR

Vibrations