1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide

C11H22INO — CID 3049313

IUPAC1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide
SMILESC[N+]1(C2CCCOC2)CCCCC1.[I-]
InChIInChI=1S/C11H22NO.HI/c1-12(7-3-2-4-8-12)11-6-5-9-13-10-11;/h11H,2-10H2,1H3;1H/q+1;/p-1
InChIKeySCEXTGPSNHVTNW-UHFFFAOYSA-M
MW311.21 g/mol
LogP-1.20
Rot. Bonds1

About 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide

1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide (PubChem CID 3049313) has the molecular formula C11H22INO and a molecular weight of 311.21 g/mol. Its IUPAC name is 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide
PubChem CID3049313
Molecular FormulaC11H22INO
Molecular Weight311.21 g/mol
Exact Mass311.07
IUPAC Name1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide
SMILESC[N+]1(C2CCCOC2)CCCCC1.[I-]
InChIInChI=1S/C11H22NO.HI/c1-12(7-3-2-4-8-12)11-6-5-9-13-10-11;/h11H,2-10H2,1H3;1H/q+1;/p-1
InChIKeySCEXTGPSNHVTNW-UHFFFAOYSA-M
XLogP-1.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-1-(oxan-3-yl)piperidin-1-ium iodide?
The IUPAC name of 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide (CID 3049313) is 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide is C[N+]1(C2CCCOC2)CCCCC1.[I-].
What is the InChIKey of 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide?
The InChIKey is SCEXTGPSNHVTNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO.HI/c1-12(7-3-2-4-8-12)11-6-5-9-13-10-11;/h11H,2-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide?
1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide has a molecular weight of 311.21 g/mol, XLogP of -1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide is sourced from PubChem (CID 3049313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).