1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide

C16H34IN — CID 11474071

IUPAC1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide
SMILESCC(C)CCCC(C)CC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C16H34N.HI/c1-15(2)9-8-10-16(3)11-14-17(4)12-6-5-7-13-17;/h15-16H,5-14H2,1-4H3;1H/q+1;/p-1
InChIKeyGEGBVFOTLFHSOC-UHFFFAOYSA-M
MW367.36 g/mol
LogP1.47
Rot. Bonds7

About 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide

1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide (PubChem CID 11474071) has the molecular formula C16H34IN and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide
PubChem CID11474071
Molecular FormulaC16H34IN
Molecular Weight367.36 g/mol
Exact Mass367.17
IUPAC Name1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide
SMILESCC(C)CCCC(C)CC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C16H34N.HI/c1-15(2)9-8-10-16(3)11-14-17(4)12-6-5-7-13-17;/h15-16H,5-14H2,1-4H3;1H/q+1;/p-1
InChIKeyGEGBVFOTLFHSOC-UHFFFAOYSA-M
XLogP1.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide?
The IUPAC name of 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide (CID 11474071) is 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide.
What is the SMILES notation for 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide?
The canonical SMILES for 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide is CC(C)CCCC(C)CC[N+]1(C)CCCCC1.[I-].
What is the InChIKey of 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide?
The InChIKey is GEGBVFOTLFHSOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34N.HI/c1-15(2)9-8-10-16(3)11-14-17(4)12-6-5-7-13-17;/h15-16H,5-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide?
1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide has a molecular weight of 367.36 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctyl)-1-methylpiperidin-1-ium iodide is sourced from PubChem (CID 11474071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).