4-butyl-1-octylpiperidin-1-ium cyanide

C18H36N2 — CID 171571334

IUPAC4-butyl-1-octylpiperidin-1-ium cyanide
SMILESCCCCCCCC[NH+]1CCC(CCCC)CC1.[C-]#N
InChIInChI=1S/C17H35N.CN/c1-3-5-7-8-9-10-14-18-15-12-17(13-16-18)11-6-4-2;1-2/h17H,3-16H2,1-2H3;/q;-1/p+1
InChIKeyBCRQZMCZUWNXPX-UHFFFAOYSA-O
MW280.50 g/mol
LogP3.93
Rot. Bonds10

About 4-butyl-1-octylpiperidin-1-ium cyanide

4-butyl-1-octylpiperidin-1-ium cyanide (PubChem CID 171571334) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 4-butyl-1-octylpiperidin-1-ium cyanide.

Molecular Properties

Compound Name4-butyl-1-octylpiperidin-1-ium cyanide
PubChem CID171571334
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name4-butyl-1-octylpiperidin-1-ium cyanide
SMILESCCCCCCCC[NH+]1CCC(CCCC)CC1.[C-]#N
InChIInChI=1S/C17H35N.CN/c1-3-5-7-8-9-10-14-18-15-12-17(13-16-18)11-6-4-2;1-2/h17H,3-16H2,1-2H3;/q;-1/p+1
InChIKeyBCRQZMCZUWNXPX-UHFFFAOYSA-O
XLogP3.93
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.93
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'}

Analyze 4-butyl-1-octylpiperidin-1-ium cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
CID 171570444
4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate
CID 171570617
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
1-octyl-4-propylpiperidin-1-ium acetate
CID 171569689

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-octylpiperidin-1-ium cyanide?
The IUPAC name of 4-butyl-1-octylpiperidin-1-ium cyanide (CID 171571334) is 4-butyl-1-octylpiperidin-1-ium cyanide.
What is the SMILES notation for 4-butyl-1-octylpiperidin-1-ium cyanide?
The canonical SMILES for 4-butyl-1-octylpiperidin-1-ium cyanide is CCCCCCCC[NH+]1CCC(CCCC)CC1.[C-]#N.
What is the InChIKey of 4-butyl-1-octylpiperidin-1-ium cyanide?
The InChIKey is BCRQZMCZUWNXPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H35N.CN/c1-3-5-7-8-9-10-14-18-15-12-17(13-16-18)11-6-4-2;1-2/h17H,3-16H2,1-2H3;/q;-1/p+1.
What are the key properties of 4-butyl-1-octylpiperidin-1-ium cyanide?
4-butyl-1-octylpiperidin-1-ium cyanide has a molecular weight of 280.50 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-octylpiperidin-1-ium cyanide is sourced from PubChem (CID 171571334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).