1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol

C17H34NO+ — CID 155538377

IUPAC1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCCCCCCCCCC[N+]12CCC(CC1)C(O)C2
InChIInChI=1S/C17H34NO/c1-2-3-4-5-6-7-8-9-12-18-13-10-16(11-14-18)17(19)15-18/h16-17,19H,2-15H2,1H3/q+1
InChIKeyBRSWDLUAWMDCBB-UHFFFAOYSA-N
MW268.46 g/mol
LogP3.73
Rot. Bonds9

About 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol

1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 155538377) has the molecular formula C17H34NO+ and a molecular weight of 268.46 g/mol. Its IUPAC name is 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID155538377
Molecular FormulaC17H34NO+
Molecular Weight268.46 g/mol
Exact Mass268.26
IUPAC Name1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCCCCCCCCCC[N+]12CCC(CC1)C(O)C2
InChIInChI=1S/C17H34NO/c1-2-3-4-5-6-7-8-9-12-18-13-10-16(11-14-18)17(19)15-18/h16-17,19H,2-15H2,1H3/q+1
InChIKeyBRSWDLUAWMDCBB-UHFFFAOYSA-N
XLogP3.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol (CID 155538377) is 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol is CCCCCCCCCC[N+]12CCC(CC1)C(O)C2.
What is the InChIKey of 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is BRSWDLUAWMDCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34NO/c1-2-3-4-5-6-7-8-9-12-18-13-10-16(11-14-18)17(19)15-18/h16-17,19H,2-15H2,1H3/q+1.
What are the key properties of 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol?
1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 268.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 155538377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).