2,5-diethylpyridine;4-methylbenzenesulfonic acid

C16H21NO3S — CID 19426348

IUPAC2,5-diethylpyridine;4-methylbenzenesulfonic acid
SMILESCCc1ccc(CC)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H13N.C7H8O3S/c1-3-8-5-6-9(4-2)10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeySNJKTFWXHFTGJQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.45
Rot. Bonds3

About 2,5-diethylpyridine;4-methylbenzenesulfonic acid

2,5-diethylpyridine;4-methylbenzenesulfonic acid (PubChem CID 19426348) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2,5-diethylpyridine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,5-diethylpyridine;4-methylbenzenesulfonic acid
PubChem CID19426348
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2,5-diethylpyridine;4-methylbenzenesulfonic acid
SMILESCCc1ccc(CC)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H13N.C7H8O3S/c1-3-8-5-6-9(4-2)10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeySNJKTFWXHFTGJQ-UHFFFAOYSA-N
XLogP3.45
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
1-(5-ethyl-2-pyridinyl)-2-(4-methylphenyl)propan-2-ol
CID 79740506
2-(5-ethyl-2-pyridinyl)-1-(4-methylphenyl)ethanol
CID 79740116

Frequently Asked Questions

What is the IUPAC name of 2,5-diethylpyridine;4-methylbenzenesulfonic acid?
The IUPAC name of 2,5-diethylpyridine;4-methylbenzenesulfonic acid (CID 19426348) is 2,5-diethylpyridine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,5-diethylpyridine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,5-diethylpyridine;4-methylbenzenesulfonic acid is CCc1ccc(CC)nc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2,5-diethylpyridine;4-methylbenzenesulfonic acid?
The InChIKey is SNJKTFWXHFTGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C7H8O3S/c1-3-8-5-6-9(4-2)10-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2,5-diethylpyridine;4-methylbenzenesulfonic acid?
2,5-diethylpyridine;4-methylbenzenesulfonic acid has a molecular weight of 307.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethylpyridine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 19426348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).