2-butyl-1-dodecylpiperidin-1-ium chloride

C21H44ClN — CID 171570781

IUPAC2-butyl-1-dodecylpiperidin-1-ium chloride
SMILESCCCCCCCCCCCC[NH+]1CCCCC1CCCC.[Cl-]
InChIInChI=1S/C21H43N.ClH/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2;/h21H,3-20H2,1-2H3;1H
InChIKeyHEKPVBGIXQKSOV-UHFFFAOYSA-N
MW346.04 g/mol
LogP2.54
Rot. Bonds14

About 2-butyl-1-dodecylpiperidin-1-ium chloride

2-butyl-1-dodecylpiperidin-1-ium chloride (PubChem CID 171570781) has the molecular formula C21H44ClN and a molecular weight of 346.04 g/mol. Its IUPAC name is 2-butyl-1-dodecylpiperidin-1-ium chloride.

Molecular Properties

Compound Name2-butyl-1-dodecylpiperidin-1-ium chloride
PubChem CID171570781
Molecular FormulaC21H44ClN
Molecular Weight346.04 g/mol
Exact Mass345.32
IUPAC Name2-butyl-1-dodecylpiperidin-1-ium chloride
SMILESCCCCCCCCCCCC[NH+]1CCCCC1CCCC.[Cl-]
InChIInChI=1S/C21H43N.ClH/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2;/h21H,3-20H2,1-2H3;1H
InChIKeyHEKPVBGIXQKSOV-UHFFFAOYSA-N
XLogP2.54
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.04
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-1-dodecylpiperidin-1-ium chloride 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

2-butyl-1-dodecylpyrrolidin-1-ium chloride
CID 171571110
2-butyl-1-dodecylpiperidin-1-ium cyanide
CID 171571571
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
2-butyl-1-heptylpyrrolidin-1-ium fluoride
CID 171570289
2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
2-butyl-1-pentylpyrrolidin-1-ium cyanide
CID 171570457
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
1-butyl-2-propylpyrrolidin-1-ium fluoride
CID 171571217

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-dodecylpiperidin-1-ium chloride?
The IUPAC name of 2-butyl-1-dodecylpiperidin-1-ium chloride (CID 171570781) is 2-butyl-1-dodecylpiperidin-1-ium chloride.
What is the SMILES notation for 2-butyl-1-dodecylpiperidin-1-ium chloride?
The canonical SMILES for 2-butyl-1-dodecylpiperidin-1-ium chloride is CCCCCCCCCCCC[NH+]1CCCCC1CCCC.[Cl-].
What is the InChIKey of 2-butyl-1-dodecylpiperidin-1-ium chloride?
The InChIKey is HEKPVBGIXQKSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N.ClH/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2;/h21H,3-20H2,1-2H3;1H.
What are the key properties of 2-butyl-1-dodecylpiperidin-1-ium chloride?
2-butyl-1-dodecylpiperidin-1-ium chloride has a molecular weight of 346.04 g/mol, XLogP of 2.54, 14 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-dodecylpiperidin-1-ium chloride is sourced from PubChem (CID 171570781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).