Geometry & MOs

Info

ID:	412278
PubChem CID:	135085163
Reduced:	BrN2O2C27H31 (1)
Stoich.:	AB2C2D27E31 (1)
Weight, g/mol:	509.1314
ΔH_f, kcal/mol:	21.44
Dipole, Da:	21.81
IP(EA), eV:	-6.53(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(R)-[5-ethenyl-1-[(3-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[N+]23CCC(CC2[C@@H](C4=CC=NC5=CC=CC=C45)O)C(C3)C=C.[Br-]

DOS

IR

Vibrations