1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid

C11H20NO3S+ — CID 175583493

IUPAC1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid
SMILESCCCc1cc[n+](CC)cc1.CS(=O)(=O)O
InChIInChI=1S/C10H16N.CH4O3S/c1-3-5-10-6-8-11(4-2)9-7-10;1-5(2,3)4/h6-9H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyPCKASAFOUVABJO-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.45
Rot. Bonds3

About 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid

1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid (PubChem CID 175583493) has the molecular formula C11H20NO3S+ and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid.

Molecular Properties

Compound Name1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid
PubChem CID175583493
Molecular FormulaC11H20NO3S+
Molecular Weight246.35 g/mol
Exact Mass246.12
IUPAC Name1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid
SMILESCCCc1cc[n+](CC)cc1.CS(=O)(=O)O
InChIInChI=1S/C10H16N.CH4O3S/c1-3-5-10-6-8-11(4-2)9-7-10;1-5(2,3)4/h6-9H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyPCKASAFOUVABJO-UHFFFAOYSA-N
XLogP1.45
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583763
1,4-dipropylpyridin-1-ium
CID 69396586
1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
CID 126664994
1-ethyl-4-nonadecylpyridin-1-ium
CID 69394925
2-(4-propylpyridin-1-ium-1-yl)ethanamine
CID 153278002
1-ethyl-4-heptadecylpyridin-1-ium bromide
CID 19069804
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
1-pentyl-4-propylpyridin-1-ium
CID 69394623
1-butyl-4-propylpyridin-1-ium acetate
CID 171570431
1-octyl-4-propylpyridin-1-ium
CID 18377811
1-hexadecyl-4-propylpyridin-1-ium
CID 69389334
N-[2-(4-propylphenyl)ethyl]methanesulfonamide
CID 110787811

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid?
The IUPAC name of 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid (CID 175583493) is 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid.
What is the SMILES notation for 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid?
The canonical SMILES for 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid is CCCc1cc[n+](CC)cc1.CS(=O)(=O)O.
What is the InChIKey of 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid?
The InChIKey is PCKASAFOUVABJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.CH4O3S/c1-3-5-10-6-8-11(4-2)9-7-10;1-5(2,3)4/h6-9H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid?
1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid has a molecular weight of 246.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid is sourced from PubChem (CID 175583493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).