Geometry & MOs

Info

ID:

411869

PubChem CID:

135084714

Reduced:

ON2C26H30 (2)

Stoich.:

AB2C26D30 (2)

Weight, g/mol:

772.471627

ΔHf, kcal/mol:

127.87

Dipole, Da:

11.56

IP(EA), eV:

 -6.35(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

4-[(R)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]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=CC=CC=C3C[N+]45CCC(CC4[C@@H](C6=CC=NC7=CC=CC=C67)OCC=C)C(C5)C=C)C8=CC=NC9=CC=CC=C89

DOS

IR

Vibrations