2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid

C17H23NO3S — CID 162332170

IUPAC2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
SMILESCCCCc1ncccc1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H15N.C7H8O3S/c1-3-4-7-10-9(2)6-5-8-11-10;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8H,3-4,7H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKJZAYXIIZZXTTB-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.97
Rot. Bonds4

About 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid

2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid (PubChem CID 162332170) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
PubChem CID162332170
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
SMILESCCCCc1ncccc1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H15N.C7H8O3S/c1-3-4-7-10-9(2)6-5-8-11-10;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8H,3-4,7H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKJZAYXIIZZXTTB-UHFFFAOYSA-N
XLogP3.97
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid 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-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
CID 175852128
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851
azane;2-butyl-3-methylpyridine
CID 175305988
bis(4-(3-methyl-2-pyridinyl)butan-1-amine);sulfuric acid
CID 173404341
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639
1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid
CID 175780532
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
lithium;hydride;4-methylbenzenesulfonic acid;pyridine
CID 174906944
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid (CID 162332170) is 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid is CCCCc1ncccc1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid?
The InChIKey is KJZAYXIIZZXTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C7H8O3S/c1-3-4-7-10-9(2)6-5-8-11-10;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8H,3-4,7H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid?
2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid has a molecular weight of 321.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 162332170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).