4-methylbenzenesulfonate;1-octadecylpyridin-1-ium

C30H49NO3S — CID 18183802

IUPAC4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C23H42N.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-6-2-4-7(5-3-6)11(8,9)10/h17,19-20,22-23H,2-16,18,21H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAOSAPFIEKADTIU-UHFFFAOYSA-M
MW503.79 g/mol
LogP8.13
Rot. Bonds18

About 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium

4-methylbenzenesulfonate;1-octadecylpyridin-1-ium (PubChem CID 18183802) has the molecular formula C30H49NO3S and a molecular weight of 503.79 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
PubChem CID18183802
Molecular FormulaC30H49NO3S
Molecular Weight503.79 g/mol
Exact Mass503.34
IUPAC Name4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C23H42N.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-6-2-4-7(5-3-6)11(8,9)10/h17,19-20,22-23H,2-16,18,21H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAOSAPFIEKADTIU-UHFFFAOYSA-M
XLogP8.13
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.79
LogP ≤ 58.13
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

1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate
CID 154413682
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
sodium;benzenesulfonate;dodecane
CID 23720024
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium (CID 18183802) is 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium?
The InChIKey is AOSAPFIEKADTIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H42N.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-6-2-4-7(5-3-6)11(8,9)10/h17,19-20,22-23H,2-16,18,21H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium?
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium has a molecular weight of 503.79 g/mol, XLogP of 8.13, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-octadecylpyridin-1-ium is sourced from PubChem (CID 18183802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).