[(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate

C24H28NO2+ — CID 11895647

IUPAC[(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate
SMILESO=C(OC1[C@H]2CC[C@@H]1[C@@H]1C[NH+](CCc3ccccc3)C[C@H]12)c1ccccc1
InChIInChI=1S/C24H27NO2/c26-24(18-9-5-2-6-10-18)27-23-19-11-12-20(23)22-16-25(15-21(19)22)14-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/p+1/t19-,20+,21-,22-,23?/m0/s1
InChIKeyMWVAYBRVMWOVBX-PCFDSBEJSA-O
MW362.49 g/mol
LogP2.63
Rot. Bonds5

About [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate

[(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate (PubChem CID 11895647) has the molecular formula C24H28NO2+ and a molecular weight of 362.49 g/mol. Its IUPAC name is [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate
PubChem CID11895647
Molecular FormulaC24H28NO2+
Molecular Weight362.49 g/mol
Exact Mass362.21
IUPAC Name[(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate
SMILESO=C(OC1[C@H]2CC[C@@H]1[C@@H]1C[NH+](CCc3ccccc3)C[C@H]12)c1ccccc1
InChIInChI=1S/C24H27NO2/c26-24(18-9-5-2-6-10-18)27-23-19-11-12-20(23)22-16-25(15-21(19)22)14-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/p+1/t19-,20+,21-,22-,23?/m0/s1
InChIKeyMWVAYBRVMWOVBX-PCFDSBEJSA-O
XLogP2.63
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate?
The IUPAC name of [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate (CID 11895647) is [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate.
What is the SMILES notation for [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate?
The canonical SMILES for [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate is O=C(OC1[C@H]2CC[C@@H]1[C@@H]1C[NH+](CCc3ccccc3)C[C@H]12)c1ccccc1.
What is the InChIKey of [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate?
The InChIKey is MWVAYBRVMWOVBX-PCFDSBEJSA-O. The full InChI is InChI=1S/C24H27NO2/c26-24(18-9-5-2-6-10-18)27-23-19-11-12-20(23)22-16-25(15-21(19)22)14-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/p+1/t19-,20+,21-,22-,23?/m0/s1.
What are the key properties of [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate?
[(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate has a molecular weight of 362.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate is sourced from PubChem (CID 11895647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).