(S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol

C24H33N2O2+ — CID 59226191

IUPAC(S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol
SMILESO[C@@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)CC3)o1)C1CCCCC1
InChIInChI=1S/C24H33N2O2/c27-24(20-7-3-1-4-8-20,21-9-5-2-6-10-21)23-25-17-22(28-23)18-26-14-11-19(12-15-26)13-16-26/h1,3-4,7-8,17,19,21,27H,2,5-6,9-16,18H2/q+1/t19?,24-,26?/m1/s1
InChIKeyDPDAXKYCBUQEJT-KBXRBSQXSA-N
MW381.54 g/mol
LogP4.62
Rot. Bonds5

About (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol

(S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol (PubChem CID 59226191) has the molecular formula C24H33N2O2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol.

Molecular Properties

Compound Name(S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol
PubChem CID59226191
Molecular FormulaC24H33N2O2+
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC Name(S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol
SMILESO[C@@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)CC3)o1)C1CCCCC1
InChIInChI=1S/C24H33N2O2/c27-24(20-7-3-1-4-8-20,21-9-5-2-6-10-21)23-25-17-22(28-23)18-26-14-11-19(12-15-26)13-16-26/h1,3-4,7-8,17,19,21,27H,2,5-6,9-16,18H2/q+1/t19?,24-,26?/m1/s1
InChIKeyDPDAXKYCBUQEJT-KBXRBSQXSA-N
XLogP4.62
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.62
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 (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol?
The IUPAC name of (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol (CID 59226191) is (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol.
What is the SMILES notation for (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol?
The canonical SMILES for (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol is O[C@@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)CC3)o1)C1CCCCC1.
What is the InChIKey of (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol?
The InChIKey is DPDAXKYCBUQEJT-KBXRBSQXSA-N. The full InChI is InChI=1S/C24H33N2O2/c27-24(20-7-3-1-4-8-20,21-9-5-2-6-10-21)23-25-17-22(28-23)18-26-14-11-19(12-15-26)13-16-26/h1,3-4,7-8,17,19,21,27H,2,5-6,9-16,18H2/q+1/t19?,24-,26?/m1/s1.
What are the key properties of (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol?
(S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol has a molecular weight of 381.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol is sourced from PubChem (CID 59226191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).