1-methyl-1-oct-2-ynylpiperidin-1-ium iodide

C14H26IN — CID 53324298

IUPAC1-methyl-1-oct-2-ynylpiperidin-1-ium iodide
SMILESCCCCCC#CC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C14H26N.HI/c1-3-4-5-6-7-9-12-15(2)13-10-8-11-14-15;/h3-6,8,10-14H2,1-2H3;1H/q+1;/p-1
InChIKeyIANZHVFKINPUOG-UHFFFAOYSA-M
MW335.27 g/mol
LogP0.20
Rot. Bonds4

About 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide

1-methyl-1-oct-2-ynylpiperidin-1-ium iodide (PubChem CID 53324298) has the molecular formula C14H26IN and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-oct-2-ynylpiperidin-1-ium iodide
PubChem CID53324298
Molecular FormulaC14H26IN
Molecular Weight335.27 g/mol
Exact Mass335.11
IUPAC Name1-methyl-1-oct-2-ynylpiperidin-1-ium iodide
SMILESCCCCCC#CC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C14H26N.HI/c1-3-4-5-6-7-9-12-15(2)13-10-8-11-14-15;/h3-6,8,10-14H2,1-2H3;1H/q+1;/p-1
InChIKeyIANZHVFKINPUOG-UHFFFAOYSA-M
XLogP0.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 50.20
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide?
The IUPAC name of 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide (CID 53324298) is 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide is CCCCCC#CC[N+]1(C)CCCCC1.[I-].
What is the InChIKey of 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide?
The InChIKey is IANZHVFKINPUOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26N.HI/c1-3-4-5-6-7-9-12-15(2)13-10-8-11-14-15;/h3-6,8,10-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide?
1-methyl-1-oct-2-ynylpiperidin-1-ium iodide has a molecular weight of 335.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-oct-2-ynylpiperidin-1-ium iodide is sourced from PubChem (CID 53324298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).