2-butyl-1-dodecylpiperidin-1-ium cyanide

C22H44N2 — CID 171571571

IUPAC2-butyl-1-dodecylpiperidin-1-ium cyanide
SMILESCCCCCCCCCCCC[NH+]1CCCCC1CCCC.[C-]#N
InChIInChI=1S/C21H43N.CN/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2;1-2/h21H,3-20H2,1-2H3;/q;-1/p+1
InChIKeyAUKHWVGVFZQJRQ-UHFFFAOYSA-O
MW336.61 g/mol
LogP5.63
Rot. Bonds14

About 2-butyl-1-dodecylpiperidin-1-ium cyanide

2-butyl-1-dodecylpiperidin-1-ium cyanide (PubChem CID 171571571) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 2-butyl-1-dodecylpiperidin-1-ium cyanide.

Molecular Properties

Compound Name2-butyl-1-dodecylpiperidin-1-ium cyanide
PubChem CID171571571
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name2-butyl-1-dodecylpiperidin-1-ium cyanide
SMILESCCCCCCCCCCCC[NH+]1CCCCC1CCCC.[C-]#N
InChIInChI=1S/C21H43N.CN/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2;1-2/h21H,3-20H2,1-2H3;/q;-1/p+1
InChIKeyAUKHWVGVFZQJRQ-UHFFFAOYSA-O
XLogP5.63
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.63
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 2-butyl-1-dodecylpiperidin-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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-dodecylpiperidin-1-ium cyanide?
The IUPAC name of 2-butyl-1-dodecylpiperidin-1-ium cyanide (CID 171571571) is 2-butyl-1-dodecylpiperidin-1-ium cyanide.
What is the SMILES notation for 2-butyl-1-dodecylpiperidin-1-ium cyanide?
The canonical SMILES for 2-butyl-1-dodecylpiperidin-1-ium cyanide is CCCCCCCCCCCC[NH+]1CCCCC1CCCC.[C-]#N.
What is the InChIKey of 2-butyl-1-dodecylpiperidin-1-ium cyanide?
The InChIKey is AUKHWVGVFZQJRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H43N.CN/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2;1-2/h21H,3-20H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-butyl-1-dodecylpiperidin-1-ium cyanide?
2-butyl-1-dodecylpiperidin-1-ium cyanide has a molecular weight of 336.61 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-dodecylpiperidin-1-ium cyanide is sourced from PubChem (CID 171571571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).