1-dodecyl-3-ethylpiperidin-1-ium cyanide

C20H40N2 — CID 171569818

IUPAC1-dodecyl-3-ethylpiperidin-1-ium cyanide
SMILESCCCCCCCCCCCC[NH+]1CCCC(CC)C1.[C-]#N
InChIInChI=1S/C19H39N.CN/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-14-15-19(4-2)18-20;1-2/h19H,3-18H2,1-2H3;/q;-1/p+1
InChIKeyUGTHINBLADLMGX-UHFFFAOYSA-O
MW308.55 g/mol
LogP4.71
Rot. Bonds12

About 1-dodecyl-3-ethylpiperidin-1-ium cyanide

1-dodecyl-3-ethylpiperidin-1-ium cyanide (PubChem CID 171569818) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-dodecyl-3-ethylpiperidin-1-ium cyanide.

Molecular Properties

Compound Name1-dodecyl-3-ethylpiperidin-1-ium cyanide
PubChem CID171569818
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC Name1-dodecyl-3-ethylpiperidin-1-ium cyanide
SMILESCCCCCCCCCCCC[NH+]1CCCC(CC)C1.[C-]#N
InChIInChI=1S/C19H39N.CN/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-14-15-19(4-2)18-20;1-2/h19H,3-18H2,1-2H3;/q;-1/p+1
InChIKeyUGTHINBLADLMGX-UHFFFAOYSA-O
XLogP4.71
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 54.71
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

3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610
1-butyl-3-ethylpiperidin-1-ium fluoride
CID 171571636
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
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 1-dodecyl-3-ethylpiperidin-1-ium cyanide?
The IUPAC name of 1-dodecyl-3-ethylpiperidin-1-ium cyanide (CID 171569818) is 1-dodecyl-3-ethylpiperidin-1-ium cyanide.
What is the SMILES notation for 1-dodecyl-3-ethylpiperidin-1-ium cyanide?
The canonical SMILES for 1-dodecyl-3-ethylpiperidin-1-ium cyanide is CCCCCCCCCCCC[NH+]1CCCC(CC)C1.[C-]#N.
What is the InChIKey of 1-dodecyl-3-ethylpiperidin-1-ium cyanide?
The InChIKey is UGTHINBLADLMGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H39N.CN/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-14-15-19(4-2)18-20;1-2/h19H,3-18H2,1-2H3;/q;-1/p+1.
What are the key properties of 1-dodecyl-3-ethylpiperidin-1-ium cyanide?
1-dodecyl-3-ethylpiperidin-1-ium cyanide has a molecular weight of 308.55 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-ethylpiperidin-1-ium cyanide is sourced from PubChem (CID 171569818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).