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

C31H32NO2+ — CID 127053830

IUPAC[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)O[C@H]2C[N+]3(C/C=C/c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32NO2/c1-31(27-15-7-5-13-25(27)26-14-6-8-16-28(26)31)30(33)34-29-22-32(20-17-24(29)18-21-32)19-9-12-23-10-3-2-4-11-23/h2-16,24,29H,17-22H2,1H3/q+1/b12-9+/t24?,29-,32?/m0/s1
InChIKeyKYFKPDYXHLIICQ-ZGQLEKGKSA-N
MW450.60 g/mol
LogP5.84
Rot. Bonds5

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

[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate (PubChem CID 127053830) has the molecular formula C31H32NO2+ and a molecular weight of 450.60 g/mol. Its IUPAC name is [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate
PubChem CID127053830
Molecular FormulaC31H32NO2+
Molecular Weight450.60 g/mol
Exact Mass450.24
IUPAC Name[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)O[C@H]2C[N+]3(C/C=C/c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32NO2/c1-31(27-15-7-5-13-25(27)26-14-6-8-16-28(26)31)30(33)34-29-22-32(20-17-24(29)18-21-32)19-9-12-23-10-3-2-4-11-23/h2-16,24,29H,17-22H2,1H3/q+1/b12-9+/t24?,29-,32?/m0/s1
InChIKeyKYFKPDYXHLIICQ-ZGQLEKGKSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylfluorene-9-carboxylate?
The IUPAC name of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate (CID 127053830) is [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate.
What is the SMILES notation for [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate?
The canonical SMILES for [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate is CC1(C(=O)O[C@H]2C[N+]3(C/C=C/c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21.
What is the InChIKey of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate?
The InChIKey is KYFKPDYXHLIICQ-ZGQLEKGKSA-N. The full InChI is InChI=1S/C31H32NO2/c1-31(27-15-7-5-13-25(27)26-14-6-8-16-28(26)31)30(33)34-29-22-32(20-17-24(29)18-21-32)19-9-12-23-10-3-2-4-11-23/h2-16,24,29H,17-22H2,1H3/q+1/b12-9+/t24?,29-,32?/m0/s1.
What are the key properties of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate?
[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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-methylfluorene-9-carboxylate is sourced from PubChem (CID 127053830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).