1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium

C16H28NO+ — CID 784827

IUPAC1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium
SMILESCC1=CC[C@@H]2CO[C@@H](C[N+]3(C)CCCCC3)[C@H]1C2
InChIInChI=1S/C16H28NO/c1-13-6-7-14-10-15(13)16(18-12-14)11-17(2)8-4-3-5-9-17/h6,14-16H,3-5,7-12H2,1-2H3/q+1/t14-,15-,16-/m0/s1
InChIKeyZPZRJVRZBUVASI-JYJNAYRXSA-N
MW250.41 g/mol
LogP2.99
Rot. Bonds2

About 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium

1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium (PubChem CID 784827) has the molecular formula C16H28NO+ and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium
PubChem CID784827
Molecular FormulaC16H28NO+
Molecular Weight250.41 g/mol
Exact Mass250.22
IUPAC Name1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium
SMILESCC1=CC[C@@H]2CO[C@@H](C[N+]3(C)CCCCC3)[C@H]1C2
InChIInChI=1S/C16H28NO/c1-13-6-7-14-10-15(13)16(18-12-14)11-17(2)8-4-3-5-9-17/h6,14-16H,3-5,7-12H2,1-2H3/q+1/t14-,15-,16-/m0/s1
InChIKeyZPZRJVRZBUVASI-JYJNAYRXSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium (CID 784827) is 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium is CC1=CC[C@@H]2CO[C@@H](C[N+]3(C)CCCCC3)[C@H]1C2.
What is the InChIKey of 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium?
The InChIKey is ZPZRJVRZBUVASI-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H28NO/c1-13-6-7-14-10-15(13)16(18-12-14)11-17(2)8-4-3-5-9-17/h6,14-16H,3-5,7-12H2,1-2H3/q+1/t14-,15-,16-/m0/s1.
What are the key properties of 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium?
1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium has a molecular weight of 250.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 784827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).