[(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate

C29H30NO4+ — CID 67520310

IUPAC[(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
SMILESCCOc1ccc([N+]23CCC(CC2)[C@@H](OC(=O)C2c4ccccc4Oc4ccccc42)C3)cc1
InChIInChI=1S/C29H30NO4/c1-2-32-22-13-11-21(12-14-22)30-17-15-20(16-18-30)27(19-30)34-29(31)28-23-7-3-5-9-25(23)33-26-10-6-4-8-24(26)28/h3-14,20,27-28H,2,15-19H2,1H3/q+1/t20?,27-,30?/m0/s1
InChIKeyPIHGZXXTZQZNKP-RUCOBXGASA-N
MW456.56 g/mol
LogP5.67
Rot. Bonds5

About [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate

[(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate (PubChem CID 67520310) has the molecular formula C29H30NO4+ and a molecular weight of 456.56 g/mol. Its IUPAC name is [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
PubChem CID67520310
Molecular FormulaC29H30NO4+
Molecular Weight456.56 g/mol
Exact Mass456.22
IUPAC Name[(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
SMILESCCOc1ccc([N+]23CCC(CC2)[C@@H](OC(=O)C2c4ccccc4Oc4ccccc42)C3)cc1
InChIInChI=1S/C29H30NO4/c1-2-32-22-13-11-21(12-14-22)30-17-15-20(16-18-30)27(19-30)34-29(31)28-23-7-3-5-9-25(23)33-26-10-6-4-8-24(26)28/h3-14,20,27-28H,2,15-19H2,1H3/q+1/t20?,27-,30?/m0/s1
InChIKeyPIHGZXXTZQZNKP-RUCOBXGASA-N
XLogP5.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
The IUPAC name of [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate (CID 67520310) is [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate is CCOc1ccc([N+]23CCC(CC2)[C@@H](OC(=O)C2c4ccccc4Oc4ccccc42)C3)cc1.
What is the InChIKey of [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
The InChIKey is PIHGZXXTZQZNKP-RUCOBXGASA-N. The full InChI is InChI=1S/C29H30NO4/c1-2-32-22-13-11-21(12-14-22)30-17-15-20(16-18-30)27(19-30)34-29(31)28-23-7-3-5-9-25(23)33-26-10-6-4-8-24(26)28/h3-14,20,27-28H,2,15-19H2,1H3/q+1/t20?,27-,30?/m0/s1.
What are the key properties of [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
[(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-ethoxyphenyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 67520310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).