1-dodecylpyridin-1-ium;methanesulfonate

C18H33NO3S — CID 71381318

IUPAC1-dodecylpyridin-1-ium;methanesulfonate
SMILESCCCCCCCCCCCC[n+]1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C17H30N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5(2,3)4/h11,13-14,16-17H,2-10,12,15H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIQKAIDAQZFXDEZ-UHFFFAOYSA-M
MW343.53 g/mol
LogP4.06
Rot. Bonds11

About 1-dodecylpyridin-1-ium;methanesulfonate

1-dodecylpyridin-1-ium;methanesulfonate (PubChem CID 71381318) has the molecular formula C18H33NO3S and a molecular weight of 343.53 g/mol. Its IUPAC name is 1-dodecylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-dodecylpyridin-1-ium;methanesulfonate
PubChem CID71381318
Molecular FormulaC18H33NO3S
Molecular Weight343.53 g/mol
Exact Mass343.22
IUPAC Name1-dodecylpyridin-1-ium;methanesulfonate
SMILESCCCCCCCCCCCC[n+]1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C17H30N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5(2,3)4/h11,13-14,16-17H,2-10,12,15H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIQKAIDAQZFXDEZ-UHFFFAOYSA-M
XLogP4.06
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.53
LogP ≤ 54.06
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

bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
disodium;1-hexadecylpyridin-1-ium
CID 67644127
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447

Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyridin-1-ium;methanesulfonate?
The IUPAC name of 1-dodecylpyridin-1-ium;methanesulfonate (CID 71381318) is 1-dodecylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 1-dodecylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 1-dodecylpyridin-1-ium;methanesulfonate is CCCCCCCCCCCC[n+]1ccccc1.CS(=O)(=O)[O-].
What is the InChIKey of 1-dodecylpyridin-1-ium;methanesulfonate?
The InChIKey is IQKAIDAQZFXDEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5(2,3)4/h11,13-14,16-17H,2-10,12,15H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-dodecylpyridin-1-ium;methanesulfonate?
1-dodecylpyridin-1-ium;methanesulfonate has a molecular weight of 343.53 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 71381318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).