Geometry & MOs

Info

ID:

412151

PubChem CID:

135085025

Reduced:

Br2O2N4C57H66 (1)

Stoich.:

A2B2C4D57E66 (1)

Weight, g/mol:

822.487277

ΔHf, kcal/mol:

102.67

Dipole, Da:

16.69

IP(EA), eV:

 -7.52(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C.C=CCO[C@@H](C1CC2CC[N+]1(CC2C=C)CC3=CC=C(C4=CC=CC=C34)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