Geometry & MOs

Info

ID:

412158

PubChem CID:

135085032

Reduced:

ClN2O2C35H35 (1)

Stoich.:

AB2C2D35E35 (1)

Weight, g/mol:

644.29774

ΔHf, kcal/mol:

14.24

Dipole, Da:

12.51

IP(EA), eV:

 -8.73(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(S)-[1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-ynoxymethyl]quinoline;bromide

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@@H](C3CC4CC[N+]3(CC4C=C)CC5=C6C=CC=CC6=CC7=CC=CC=C75)O.[Cl-]

DOS

IR

Vibrations