1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide

C16H30IN — CID 85342032

IUPAC1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide
SMILESC=C(C)CCCC=C(C)C[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C16H30N.HI/c1-15(2)10-6-7-11-16(3)14-17(4)12-8-5-9-13-17;/h11H,1,5-10,12-14H2,2-4H3;1H/q+1;/p-1
InChIKeyHWOWQMIUJUTFLS-UHFFFAOYSA-M
MW363.33 g/mol
LogP1.31
Rot. Bonds6

About 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide

1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide (PubChem CID 85342032) has the molecular formula C16H30IN and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide
PubChem CID85342032
Molecular FormulaC16H30IN
Molecular Weight363.33 g/mol
Exact Mass363.14
IUPAC Name1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide
SMILESC=C(C)CCCC=C(C)C[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C16H30N.HI/c1-15(2)10-6-7-11-16(3)14-17(4)12-8-5-9-13-17;/h11H,1,5-10,12-14H2,2-4H3;1H/q+1;/p-1
InChIKeyHWOWQMIUJUTFLS-UHFFFAOYSA-M
XLogP1.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide?
The IUPAC name of 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide (CID 85342032) is 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide.
What is the SMILES notation for 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide?
The canonical SMILES for 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide is C=C(C)CCCC=C(C)C[N+]1(C)CCCCC1.[I-].
What is the InChIKey of 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide?
The InChIKey is HWOWQMIUJUTFLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30N.HI/c1-15(2)10-6-7-11-16(3)14-17(4)12-8-5-9-13-17;/h11H,1,5-10,12-14H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide?
1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide has a molecular weight of 363.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethylocta-2,7-dienyl)-1-methylpiperidin-1-ium iodide is sourced from PubChem (CID 85342032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).