2-ethyl-1-undecylpyridin-1-ium;methanesulfonate

C19H35NO3S — CID 171570336

IUPAC2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
SMILESCCCCCCCCCCC[n+]1ccccc1CC.CS(=O)(=O)[O-]
InChIInChI=1S/C18H32N.CH4O3S/c1-3-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18(19)4-2;1-5(2,3)4/h12,14-15,17H,3-11,13,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFTYIHPLHDACSKL-UHFFFAOYSA-M
MW357.56 g/mol
LogP4.23
Rot. Bonds11

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

2-ethyl-1-undecylpyridin-1-ium;methanesulfonate (PubChem CID 171570336) has the molecular formula C19H35NO3S and a molecular weight of 357.56 g/mol. Its IUPAC name is 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
PubChem CID171570336
Molecular FormulaC19H35NO3S
Molecular Weight357.56 g/mol
Exact Mass357.23
IUPAC Name2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
SMILESCCCCCCCCCCC[n+]1ccccc1CC.CS(=O)(=O)[O-]
InChIInChI=1S/C18H32N.CH4O3S/c1-3-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18(19)4-2;1-5(2,3)4/h12,14-15,17H,3-11,13,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFTYIHPLHDACSKL-UHFFFAOYSA-M
XLogP4.23
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.23
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-heptylpyridin-1-ium;methanesulfonate
CID 171569882
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-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
1-butyl-2-propylpyridin-1-ium;methanesulfonate
CID 171571386
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-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate?
The IUPAC name of 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate (CID 171570336) is 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate is CCCCCCCCCCC[n+]1ccccc1CC.CS(=O)(=O)[O-].
What is the InChIKey of 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate?
The InChIKey is FTYIHPLHDACSKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H32N.CH4O3S/c1-3-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18(19)4-2;1-5(2,3)4/h12,14-15,17H,3-11,13,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate?
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate has a molecular weight of 357.56 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-undecylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 171570336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).