4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium

C29H50N2O3S — CID 21260126

IUPAC4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H43N2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;1-6-2-4-7(5-3-6)11(8,9)10/h20-22H,3-19H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLORSIKZOULPENU-UHFFFAOYSA-M
MW506.80 g/mol
LogP7.47
Rot. Bonds18

About 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium

4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium (PubChem CID 21260126) has the molecular formula C29H50N2O3S and a molecular weight of 506.80 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
PubChem CID21260126
Molecular FormulaC29H50N2O3S
Molecular Weight506.80 g/mol
Exact Mass506.35
IUPAC Name4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H43N2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;1-6-2-4-7(5-3-6)11(8,9)10/h20-22H,3-19H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLORSIKZOULPENU-UHFFFAOYSA-M
XLogP7.47
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile
CID 154726167
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate
CID 158046852
1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid
CID 174795224
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium (CID 21260126) is 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium?
The InChIKey is LORSIKZOULPENU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H43N2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;1-6-2-4-7(5-3-6)11(8,9)10/h20-22H,3-19H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium?
4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium has a molecular weight of 506.80 g/mol, XLogP of 7.47, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium is sourced from PubChem (CID 21260126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).