1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium

C15H26NO+ — CID 163146428

IUPAC1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium
SMILESCC1=CCC2COC(C3CCC[NH+](C)C3)C1C2
InChIInChI=1S/C15H25NO/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13/h5,12-15H,3-4,6-10H2,1-2H3/p+1
InChIKeyICVIXGUBYIBLQS-UHFFFAOYSA-O
MW236.38 g/mol
LogP1.28
Rot. Bonds1

About 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium

1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium (PubChem CID 163146428) has the molecular formula C15H26NO+ and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium
PubChem CID163146428
Molecular FormulaC15H26NO+
Molecular Weight236.38 g/mol
Exact Mass236.20
IUPAC Name1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium
SMILESCC1=CCC2COC(C3CCC[NH+](C)C3)C1C2
InChIInChI=1S/C15H25NO/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13/h5,12-15H,3-4,6-10H2,1-2H3/p+1
InChIKeyICVIXGUBYIBLQS-UHFFFAOYSA-O
XLogP1.28
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium with MolForge

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Related Compounds

1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium
CID 163181474
(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 131860201
(3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 13181412
(3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium
CID 7047980
2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium
CID 5094579
1-methyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2H-pyridine
CID 163144630
2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
CID 154339362
(1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane
CID 7075820
(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 6569093
1,7-dimethyl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine
CID 89385946
6-methyl-3-azabicyclo[3.3.1]non-6-ene
CID 71325236
[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium?
The IUPAC name of 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium (CID 163146428) is 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium.
What is the SMILES notation for 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium?
The canonical SMILES for 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium is CC1=CCC2COC(C3CCC[NH+](C)C3)C1C2.
What is the InChIKey of 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium?
The InChIKey is ICVIXGUBYIBLQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25NO/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13/h5,12-15H,3-4,6-10H2,1-2H3/p+1.
What are the key properties of 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium?
1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium has a molecular weight of 236.38 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium is sourced from PubChem (CID 163146428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).