8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

C12H24NO+ — CID 5003945

IUPAC8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESCCCC[N+]1(C)C2CCC1CC(O)C2
InChIInChI=1S/C12H24NO/c1-3-4-7-13(2)10-5-6-11(13)9-12(14)8-10/h10-12,14H,3-9H2,1-2H3/q+1
InChIKeyFMTZROWZFMEUAH-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.92
Rot. Bonds3

About 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol (PubChem CID 5003945) has the molecular formula C12H24NO+ and a molecular weight of 198.33 g/mol. Its IUPAC name is 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
PubChem CID5003945
Molecular FormulaC12H24NO+
Molecular Weight198.33 g/mol
Exact Mass198.19
IUPAC Name8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESCCCC[N+]1(C)C2CCC1CC(O)C2
InChIInChI=1S/C12H24NO/c1-3-4-7-13(2)10-5-6-11(13)9-12(14)8-10/h10-12,14H,3-9H2,1-2H3/q+1
InChIKeyFMTZROWZFMEUAH-UHFFFAOYSA-N
XLogP1.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol (CID 5003945) is 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol is CCCC[N+]1(C)C2CCC1CC(O)C2.
What is the InChIKey of 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The InChIKey is FMTZROWZFMEUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO/c1-3-4-7-13(2)10-5-6-11(13)9-12(14)8-10/h10-12,14H,3-9H2,1-2H3/q+1.
What are the key properties of 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol has a molecular weight of 198.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 5003945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).