[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate

C30H30NO3+ — CID 127053829

IUPAC[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESO=C(O[C@H]1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30NO3/c32-29(30(33)26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)34-28-21-31(19-16-23(28)17-20-31)18-8-11-22-9-2-1-3-10-22/h1-15,23,28,33H,16-21H2/q+1/b11-8+/t23?,28-,31?/m0/s1
InChIKeyNQWWNHNIWWQZET-DAXGAKLFSA-N
MW452.57 g/mol
LogP4.77
Rot. Bonds5

About [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate

[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 127053829) has the molecular formula C30H30NO3+ and a molecular weight of 452.57 g/mol. Its IUPAC name is [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID127053829
Molecular FormulaC30H30NO3+
Molecular Weight452.57 g/mol
Exact Mass452.22
IUPAC Name[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESO=C(O[C@H]1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30NO3/c32-29(30(33)26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)34-28-21-31(19-16-23(28)17-20-31)18-8-11-22-9-2-1-3-10-22/h1-15,23,28,33H,16-21H2/q+1/b11-8+/t23?,28-,31?/m0/s1
InChIKeyNQWWNHNIWWQZET-DAXGAKLFSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate (CID 127053829) is [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate is O=C(O[C@H]1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is NQWWNHNIWWQZET-DAXGAKLFSA-N. The full InChI is InChI=1S/C30H30NO3/c32-29(30(33)26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)34-28-21-31(19-16-23(28)17-20-31)18-8-11-22-9-2-1-3-10-22/h1-15,23,28,33H,16-21H2/q+1/b11-8+/t23?,28-,31?/m0/s1.
What are the key properties of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate?
[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 127053829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).