[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol

C30H38N3O2S+ — CID 25006665

IUPAC[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol
SMILESOC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](SCc2ccccc2)C3)n1)C1CCCCC1
InChIInChI=1S/C30H38N3O2S/c34-30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)29-31-28(35-32-29)21-33-18-16-24(17-19-33)27(20-33)36-22-23-10-4-1-5-11-23/h1-2,4-7,10-13,24,26-27,34H,3,8-9,14-22H2/q+1/t24?,27-,30?,33?/m0/s1
InChIKeyZUMFBXXKOIGKLN-IKMXCIGBSA-N
MW504.72 g/mol
LogP5.93
Rot. Bonds8

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

[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol (PubChem CID 25006665) has the molecular formula C30H38N3O2S+ and a molecular weight of 504.72 g/mol. Its IUPAC name is [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol.

Molecular Properties

Compound Name[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol
PubChem CID25006665
Molecular FormulaC30H38N3O2S+
Molecular Weight504.72 g/mol
Exact Mass504.27
IUPAC Name[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol
SMILESOC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](SCc2ccccc2)C3)n1)C1CCCCC1
InChIInChI=1S/C30H38N3O2S/c34-30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)29-31-28(35-32-29)21-33-18-16-24(17-19-33)27(20-33)36-22-23-10-4-1-5-11-23/h1-2,4-7,10-13,24,26-27,34H,3,8-9,14-22H2/q+1/t24?,27-,30?,33?/m0/s1
InChIKeyZUMFBXXKOIGKLN-IKMXCIGBSA-N
XLogP5.93
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.93
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 [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol?
The IUPAC name of [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol (CID 25006665) is [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol.
What is the SMILES notation for [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol?
The canonical SMILES for [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol is OC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](SCc2ccccc2)C3)n1)C1CCCCC1.
What is the InChIKey of [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol?
The InChIKey is ZUMFBXXKOIGKLN-IKMXCIGBSA-N. The full InChI is InChI=1S/C30H38N3O2S/c34-30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)29-31-28(35-32-29)21-33-18-16-24(17-19-33)27(20-33)36-22-23-10-4-1-5-11-23/h1-2,4-7,10-13,24,26-27,34H,3,8-9,14-22H2/q+1/t24?,27-,30?,33?/m0/s1.
What are the key properties of [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol?
[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol has a molecular weight of 504.72 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanol is sourced from PubChem (CID 25006665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).