3-ethyl-1-hexylpiperidin-1-ium cyanide

C14H28N2 — CID 171569610

IUPAC3-ethyl-1-hexylpiperidin-1-ium cyanide
SMILESCCCCCC[NH+]1CCCC(CC)C1.[C-]#N
InChIInChI=1S/C13H27N.CN/c1-3-5-6-7-10-14-11-8-9-13(4-2)12-14;1-2/h13H,3-12H2,1-2H3;/q;-1/p+1
InChIKeyNFJSMJSCZOEPGM-UHFFFAOYSA-O
MW224.39 g/mol
LogP2.37
Rot. Bonds6

About 3-ethyl-1-hexylpiperidin-1-ium cyanide

3-ethyl-1-hexylpiperidin-1-ium cyanide (PubChem CID 171569610) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 3-ethyl-1-hexylpiperidin-1-ium cyanide.

Molecular Properties

Compound Name3-ethyl-1-hexylpiperidin-1-ium cyanide
PubChem CID171569610
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name3-ethyl-1-hexylpiperidin-1-ium cyanide
SMILESCCCCCC[NH+]1CCCC(CC)C1.[C-]#N
InChIInChI=1S/C13H27N.CN/c1-3-5-6-7-10-14-11-8-9-13(4-2)12-14;1-2/h13H,3-12H2,1-2H3;/q;-1/p+1
InChIKeyNFJSMJSCZOEPGM-UHFFFAOYSA-O
XLogP2.37
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
1-butyl-3-ethylpiperidin-1-ium fluoride
CID 171571636
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494
1,3-di(nonyl)piperidin-1-ium bromide
CID 162511915
3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570160
3-butyl-1-propylpiperidin-1-ium cyanide
CID 171570482
3-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
3-ethyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615785
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hexylpiperidin-1-ium cyanide?
The IUPAC name of 3-ethyl-1-hexylpiperidin-1-ium cyanide (CID 171569610) is 3-ethyl-1-hexylpiperidin-1-ium cyanide.
What is the SMILES notation for 3-ethyl-1-hexylpiperidin-1-ium cyanide?
The canonical SMILES for 3-ethyl-1-hexylpiperidin-1-ium cyanide is CCCCCC[NH+]1CCCC(CC)C1.[C-]#N.
What is the InChIKey of 3-ethyl-1-hexylpiperidin-1-ium cyanide?
The InChIKey is NFJSMJSCZOEPGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27N.CN/c1-3-5-6-7-10-14-11-8-9-13(4-2)12-14;1-2/h13H,3-12H2,1-2H3;/q;-1/p+1.
What are the key properties of 3-ethyl-1-hexylpiperidin-1-ium cyanide?
3-ethyl-1-hexylpiperidin-1-ium cyanide has a molecular weight of 224.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hexylpiperidin-1-ium cyanide is sourced from PubChem (CID 171569610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).