4-butyl-1-dodecylpyridin-1-ium chloride

C21H38ClN — CID 22164599

IUPAC4-butyl-1-dodecylpyridin-1-ium chloride
SMILESCCCCCCCCCCCC[n+]1ccc(CCCC)cc1.[Cl-]
InChIInChI=1S/C21H38N.ClH/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;/h16-17,19-20H,3-15,18H2,1-2H3;1H/q+1;/p-1
InChIKeyQXBDMBJFDILAJG-UHFFFAOYSA-M
MW340.00 g/mol
LogP3.24
Rot. Bonds14

About 4-butyl-1-dodecylpyridin-1-ium chloride

4-butyl-1-dodecylpyridin-1-ium chloride (PubChem CID 22164599) has the molecular formula C21H38ClN and a molecular weight of 340.00 g/mol. Its IUPAC name is 4-butyl-1-dodecylpyridin-1-ium chloride.

Molecular Properties

Compound Name4-butyl-1-dodecylpyridin-1-ium chloride
PubChem CID22164599
Molecular FormulaC21H38ClN
Molecular Weight340.00 g/mol
Exact Mass339.27
IUPAC Name4-butyl-1-dodecylpyridin-1-ium chloride
SMILESCCCCCCCCCCCC[n+]1ccc(CCCC)cc1.[Cl-]
InChIInChI=1S/C21H38N.ClH/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;/h16-17,19-20H,3-15,18H2,1-2H3;1H/q+1;/p-1
InChIKeyQXBDMBJFDILAJG-UHFFFAOYSA-M
XLogP3.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.00
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-butyl-1-dodecylpyridin-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

1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-dodecylpyridin-1-ium chloride?
The IUPAC name of 4-butyl-1-dodecylpyridin-1-ium chloride (CID 22164599) is 4-butyl-1-dodecylpyridin-1-ium chloride.
What is the SMILES notation for 4-butyl-1-dodecylpyridin-1-ium chloride?
The canonical SMILES for 4-butyl-1-dodecylpyridin-1-ium chloride is CCCCCCCCCCCC[n+]1ccc(CCCC)cc1.[Cl-].
What is the InChIKey of 4-butyl-1-dodecylpyridin-1-ium chloride?
The InChIKey is QXBDMBJFDILAJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.ClH/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;/h16-17,19-20H,3-15,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-butyl-1-dodecylpyridin-1-ium chloride?
4-butyl-1-dodecylpyridin-1-ium chloride has a molecular weight of 340.00 g/mol, XLogP of 3.24, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-dodecylpyridin-1-ium chloride is sourced from PubChem (CID 22164599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).