dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium

C22H44N2O4S — CID 87240933

IUPACdodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCn1cc[n+](C)c1
InChIInChI=1S/C12H26O4S.C10H19N2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-5-6-7-12-9-8-11(2)10-12/h2-12H2,1H3,(H,13,14,15);8-10H,3-7H2,1-2H3/q;+1/p-1
InChIKeyNDJMDYNYRKNTFV-UHFFFAOYSA-M
MW432.67 g/mol
LogP5.28
Rot. Bonds17

About dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium

dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium (PubChem CID 87240933) has the molecular formula C22H44N2O4S and a molecular weight of 432.67 g/mol. Its IUPAC name is dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namedodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
PubChem CID87240933
Molecular FormulaC22H44N2O4S
Molecular Weight432.67 g/mol
Exact Mass432.30
IUPAC Namedodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCn1cc[n+](C)c1
InChIInChI=1S/C12H26O4S.C10H19N2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-5-6-7-12-9-8-11(2)10-12/h2-12H2,1H3,(H,13,14,15);8-10H,3-7H2,1-2H3/q;+1/p-1
InChIKeyNDJMDYNYRKNTFV-UHFFFAOYSA-M
XLogP5.28
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
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

Frequently Asked Questions

What is the IUPAC name of dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium?
The IUPAC name of dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium (CID 87240933) is dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium.
What is the SMILES notation for dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium?
The canonical SMILES for dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium is CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCn1cc[n+](C)c1.
What is the InChIKey of dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium?
The InChIKey is NDJMDYNYRKNTFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.C10H19N2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-5-6-7-12-9-8-11(2)10-12/h2-12H2,1H3,(H,13,14,15);8-10H,3-7H2,1-2H3/q;+1/p-1.
What are the key properties of dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium?
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium has a molecular weight of 432.67 g/mol, XLogP of 5.28, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium is sourced from PubChem (CID 87240933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).