1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide

C14H26INO2 — CID 44660006

IUPAC1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide
SMILESC[N+]1(CC2COC3(CCCC3)O2)CCCCC1.[I-]
InChIInChI=1S/C14H26NO2.HI/c1-15(9-5-2-6-10-15)11-13-12-16-14(17-13)7-3-4-8-14;/h13H,2-12H2,1H3;1H/q+1;/p-1
InChIKeyBHGXNYBQEAFKIE-UHFFFAOYSA-M
MW367.27 g/mol
LogP-0.69
Rot. Bonds2

About 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide

1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide (PubChem CID 44660006) has the molecular formula C14H26INO2 and a molecular weight of 367.27 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide
PubChem CID44660006
Molecular FormulaC14H26INO2
Molecular Weight367.27 g/mol
Exact Mass367.10
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide
SMILESC[N+]1(CC2COC3(CCCC3)O2)CCCCC1.[I-]
InChIInChI=1S/C14H26NO2.HI/c1-15(9-5-2-6-10-15)11-13-12-16-14(17-13)7-3-4-8-14;/h13H,2-12H2,1H3;1H/q+1;/p-1
InChIKeyBHGXNYBQEAFKIE-UHFFFAOYSA-M
XLogP-0.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide (CID 44660006) is 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide is C[N+]1(CC2COC3(CCCC3)O2)CCCCC1.[I-].
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide?
The InChIKey is BHGXNYBQEAFKIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26NO2.HI/c1-15(9-5-2-6-10-15)11-13-12-16-14(17-13)7-3-4-8-14;/h13H,2-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide?
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide has a molecular weight of 367.27 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide is sourced from PubChem (CID 44660006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).