methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium

C12H22NO3S+ — CID 175583407

IUPACmethanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
SMILESCCCCC[n+]1ccccc1C.CS(=O)(=O)O
InChIInChI=1S/C11H18N.CH4O3S/c1-3-4-6-9-12-10-7-5-8-11(12)2;1-5(2,3)4/h5,7-8,10H,3-4,6,9H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyJAHUHJVEZNKUTE-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.98
Rot. Bonds4

About methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium

methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium (PubChem CID 175583407) has the molecular formula C12H22NO3S+ and a molecular weight of 260.38 g/mol. Its IUPAC name is methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium.

Molecular Properties

Compound Namemethanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
PubChem CID175583407
Molecular FormulaC12H22NO3S+
Molecular Weight260.38 g/mol
Exact Mass260.13
IUPAC Namemethanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
SMILESCCCCC[n+]1ccccc1C.CS(=O)(=O)O
InChIInChI=1S/C11H18N.CH4O3S/c1-3-4-6-9-12-10-7-5-8-11(12)2;1-5(2,3)4/h5,7-8,10H,3-4,6,9H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyJAHUHJVEZNKUTE-UHFFFAOYSA-N
XLogP1.98
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
1-butyl-2-methylpyridin-1-ium
CID 13240378
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 11455659
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
CID 158229304
1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate
CID 175551422
2-methyl-1-propylpyridin-1-ium
CID 3808515
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
CID 171569882
1-hexadecylpyridin-1-ium-2-sulfonate
CID 89303849
bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 126959045

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium?
The IUPAC name of methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium (CID 175583407) is methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium.
What is the SMILES notation for methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium?
The canonical SMILES for methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium is CCCCC[n+]1ccccc1C.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium?
The InChIKey is JAHUHJVEZNKUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.CH4O3S/c1-3-4-6-9-12-10-7-5-8-11(12)2;1-5(2,3)4/h5,7-8,10H,3-4,6,9H2,1-2H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium?
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium has a molecular weight of 260.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium is sourced from PubChem (CID 175583407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).