[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate

C24H28NO3+ — CID 11201949

IUPAC[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
SMILESO=C(O[C@H]1C[N+]2(CCO)CCC1CC2)C1c2ccccc2Cc2ccccc21
InChIInChI=1S/C24H28NO3/c26-14-13-25-11-9-17(10-12-25)22(16-25)28-24(27)23-20-7-3-1-5-18(20)15-19-6-2-4-8-21(19)23/h1-8,17,22-23,26H,9-16H2/q+1/t17?,22-,25?/m0/s1
InChIKeyITCSTIXSZDNTIJ-ADUWNVSDSA-N
MW378.49 g/mol
LogP2.87
Rot. Bonds4

About [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate

[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate (PubChem CID 11201949) has the molecular formula C24H28NO3+ and a molecular weight of 378.49 g/mol. Its IUPAC name is [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
PubChem CID11201949
Molecular FormulaC24H28NO3+
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
SMILESO=C(O[C@H]1C[N+]2(CCO)CCC1CC2)C1c2ccccc2Cc2ccccc21
InChIInChI=1S/C24H28NO3/c26-14-13-25-11-9-17(10-12-25)22(16-25)28-24(27)23-20-7-3-1-5-18(20)15-19-6-2-4-8-21(19)23/h1-8,17,22-23,26H,9-16H2/q+1/t17?,22-,25?/m0/s1
InChIKeyITCSTIXSZDNTIJ-ADUWNVSDSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.87
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-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The IUPAC name of [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate (CID 11201949) is [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate.
What is the SMILES notation for [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The canonical SMILES for [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate is O=C(O[C@H]1C[N+]2(CCO)CCC1CC2)C1c2ccccc2Cc2ccccc21.
What is the InChIKey of [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The InChIKey is ITCSTIXSZDNTIJ-ADUWNVSDSA-N. The full InChI is InChI=1S/C24H28NO3/c26-14-13-25-11-9-17(10-12-25)22(16-25)28-24(27)23-20-7-3-1-5-18(20)15-19-6-2-4-8-21(19)23/h1-8,17,22-23,26H,9-16H2/q+1/t17?,22-,25?/m0/s1.
What are the key properties of [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate is sourced from PubChem (CID 11201949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).