(1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol

C15H28NO+ — CID 6546708

IUPAC(1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
SMILESC[N+]1([C@@H]2CC[C@@H]3CCC[C@H]2[C@H]3O)CCCCC1
InChIInChI=1S/C15H28NO/c1-16(10-3-2-4-11-16)14-9-8-12-6-5-7-13(14)15(12)17/h12-15,17H,2-11H2,1H3/q+1/t12-,13+,14+,15-/m0/s1
InChIKeyIMXNJBZKYVFTKA-YJNKXOJESA-N
MW238.39 g/mol
LogP2.56
Rot. Bonds1

About (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol

(1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol (PubChem CID 6546708) has the molecular formula C15H28NO+ and a molecular weight of 238.39 g/mol. Its IUPAC name is (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
PubChem CID6546708
Molecular FormulaC15H28NO+
Molecular Weight238.39 g/mol
Exact Mass238.22
IUPAC Name(1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
SMILESC[N+]1([C@@H]2CC[C@@H]3CCC[C@H]2[C@H]3O)CCCCC1
InChIInChI=1S/C15H28NO/c1-16(10-3-2-4-11-16)14-9-8-12-6-5-7-13(14)15(12)17/h12-15,17H,2-11H2,1H3/q+1/t12-,13+,14+,15-/m0/s1
InChIKeyIMXNJBZKYVFTKA-YJNKXOJESA-N
XLogP2.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.39
LogP ≤ 52.56
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 (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol (CID 6546708) is (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol is C[N+]1([C@@H]2CC[C@@H]3CCC[C@H]2[C@H]3O)CCCCC1.
What is the InChIKey of (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol?
The InChIKey is IMXNJBZKYVFTKA-YJNKXOJESA-N. The full InChI is InChI=1S/C15H28NO/c1-16(10-3-2-4-11-16)14-9-8-12-6-5-7-13(14)15(12)17/h12-15,17H,2-11H2,1H3/q+1/t12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol?
(1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol has a molecular weight of 238.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 6546708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).