cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol

C29H36N3O2S+ — CID 25006671

IUPACcyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol
SMILESOC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccccc2)C3)n1)C1CCCCC1
InChIInChI=1S/C29H36N3O2S/c33-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)28-30-27(34-31-28)21-32-18-16-22(17-19-32)26(20-32)35-25-14-8-3-9-15-25/h1,3-5,8-11,14-15,22,24,26,33H,2,6-7,12-13,16-21H2/q+1/t22?,26-,29?,32?/m0/s1
InChIKeyYRMCRMFAXJKFGT-WZCNPKLGSA-N
MW490.69 g/mol
LogP5.79
Rot. Bonds7

About cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol

cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol (PubChem CID 25006671) has the molecular formula C29H36N3O2S+ and a molecular weight of 490.69 g/mol. Its IUPAC name is cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol.

Molecular Properties

Compound Namecyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol
PubChem CID25006671
Molecular FormulaC29H36N3O2S+
Molecular Weight490.69 g/mol
Exact Mass490.25
IUPAC Namecyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol
SMILESOC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccccc2)C3)n1)C1CCCCC1
InChIInChI=1S/C29H36N3O2S/c33-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)28-30-27(34-31-28)21-32-18-16-22(17-19-32)26(20-32)35-25-14-8-3-9-15-25/h1,3-5,8-11,14-15,22,24,26,33H,2,6-7,12-13,16-21H2/q+1/t22?,26-,29?,32?/m0/s1
InChIKeyYRMCRMFAXJKFGT-WZCNPKLGSA-N
XLogP5.79
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol?
The IUPAC name of cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol (CID 25006671) is cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol.
What is the SMILES notation for cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol?
The canonical SMILES for cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol is OC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccccc2)C3)n1)C1CCCCC1.
What is the InChIKey of cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol?
The InChIKey is YRMCRMFAXJKFGT-WZCNPKLGSA-N. The full InChI is InChI=1S/C29H36N3O2S/c33-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)28-30-27(34-31-28)21-32-18-16-22(17-19-32)26(20-32)35-25-14-8-3-9-15-25/h1,3-5,8-11,14-15,22,24,26,33H,2,6-7,12-13,16-21H2/q+1/t22?,26-,29?,32?/m0/s1.
What are the key properties of cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol?
cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol has a molecular weight of 490.69 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanol is sourced from PubChem (CID 25006671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).