Geometry & MOs

Info

ID:	412304
PubChem CID:	135085189
Reduced:	BrN2O2C27H31 (1)
Stoich.:	AB2C2D27E31 (1)
Weight, g/mol:	415.238553
ΔH_f, kcal/mol:	-10.68
Dipole, Da:	13.58
IP(EA), eV:	-8.03(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(R)-[5-ethenyl-1-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C[N+]23CCC(CC2[C@@H](C4=CC=NC5=CC=CC=C45)O)C(C3)C=C.[Br-]

DOS

IR

Vibrations