2-ethyl-1-heptylpyridin-1-ium;methanesulfonate

C15H27NO3S — CID 171569882

IUPAC2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
SMILESCCCCCCC[n+]1ccccc1CC.CS(=O)(=O)[O-]
InChIInChI=1S/C14H24N.CH4O3S/c1-3-5-6-7-9-12-15-13-10-8-11-14(15)4-2;1-5(2,3)4/h8,10-11,13H,3-7,9,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOPERXHZNBCZXTK-UHFFFAOYSA-M
MW301.45 g/mol
LogP2.67
Rot. Bonds7

About 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate

2-ethyl-1-heptylpyridin-1-ium;methanesulfonate (PubChem CID 171569882) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
PubChem CID171569882
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
SMILESCCCCCCC[n+]1ccccc1CC.CS(=O)(=O)[O-]
InChIInChI=1S/C14H24N.CH4O3S/c1-3-5-6-7-9-12-15-13-10-8-11-14(15)4-2;1-5(2,3)4/h8,10-11,13H,3-7,9,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOPERXHZNBCZXTK-UHFFFAOYSA-M
XLogP2.67
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-ethyl-1-propylpyridin-1-ium;methanesulfonate
CID 171570778
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
2-ethyl-1-hexylpyridin-1-ium acetate
CID 171570105
1-decyl-2-ethylpyridin-1-ium cyanide
CID 171570055
1-butyl-2-propylpyridin-1-ium;methanesulfonate
CID 171571386
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
1-hexadecylpyridin-1-ium-2-sulfonate
CID 89303849
2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
1-butyl-2-ethylpyridin-1-ium cyanide
CID 171571156
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate?
The IUPAC name of 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate (CID 171569882) is 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate is CCCCCCC[n+]1ccccc1CC.CS(=O)(=O)[O-].
What is the InChIKey of 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate?
The InChIKey is OPERXHZNBCZXTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N.CH4O3S/c1-3-5-6-7-9-12-15-13-10-8-11-14(15)4-2;1-5(2,3)4/h8,10-11,13H,3-7,9,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate?
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate has a molecular weight of 301.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-heptylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 171569882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).