2-hexyl-3-methylpyridine;methanesulfonic acid

C13H23NO3S — CID 174850851

IUPAC2-hexyl-3-methylpyridine;methanesulfonic acid
SMILESCCCCCCc1ncccc1C.CS(=O)(=O)O
InChIInChI=1S/C12H19N.CH4O3S/c1-3-4-5-6-9-12-11(2)8-7-10-13-12;1-5(2,3)4/h7-8,10H,3-6,9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNHSDKFWZPATQAV-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.02
Rot. Bonds5

About 2-hexyl-3-methylpyridine;methanesulfonic acid

2-hexyl-3-methylpyridine;methanesulfonic acid (PubChem CID 174850851) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-hexyl-3-methylpyridine;methanesulfonic acid.

Molecular Properties

Compound Name2-hexyl-3-methylpyridine;methanesulfonic acid
PubChem CID174850851
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-hexyl-3-methylpyridine;methanesulfonic acid
SMILESCCCCCCc1ncccc1C.CS(=O)(=O)O
InChIInChI=1S/C12H19N.CH4O3S/c1-3-4-5-6-9-12-11(2)8-7-10-13-12;1-5(2,3)4/h7-8,10H,3-6,9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNHSDKFWZPATQAV-UHFFFAOYSA-N
XLogP3.02
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
CID 162332170
azane;2-butyl-3-methylpyridine
CID 175305988
bis(4-(3-methyl-2-pyridinyl)butan-1-amine);sulfuric acid
CID 173404341
4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
CID 175852128
2-dodecyl-3-ethylpyridine
CID 160514040
1-(3-methyl-2-pyridinyl)decan-2-one
CID 66447638
1-ethyl-3-hexyl-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111787988
2-octylpyridin-3-amine
CID 23131469
(2-undecyl-3-pyridinyl)methyl dihydrogen phosphate
CID 154418784
3-heptyl-2-methylpyridine
CID 134369519
3-methoxy-2-octylpyridine
CID 102048148
2-methyl-3-tetradecylpyridine;hydrobromide
CID 175265585

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methylpyridine;methanesulfonic acid?
The IUPAC name of 2-hexyl-3-methylpyridine;methanesulfonic acid (CID 174850851) is 2-hexyl-3-methylpyridine;methanesulfonic acid.
What is the SMILES notation for 2-hexyl-3-methylpyridine;methanesulfonic acid?
The canonical SMILES for 2-hexyl-3-methylpyridine;methanesulfonic acid is CCCCCCc1ncccc1C.CS(=O)(=O)O.
What is the InChIKey of 2-hexyl-3-methylpyridine;methanesulfonic acid?
The InChIKey is NHSDKFWZPATQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.CH4O3S/c1-3-4-5-6-9-12-11(2)8-7-10-13-12;1-5(2,3)4/h7-8,10H,3-6,9H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-hexyl-3-methylpyridine;methanesulfonic acid?
2-hexyl-3-methylpyridine;methanesulfonic acid has a molecular weight of 273.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methylpyridine;methanesulfonic acid is sourced from PubChem (CID 174850851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).