decyl sulfate;1-ethyl-3-methylimidazol-3-ium

C16H32N2O4S — CID 162624405

IUPACdecyl sulfate;1-ethyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCOS(=O)(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C10H22O4S.C6H11N2/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;1-3-8-5-4-7(2)6-8/h2-10H2,1H3,(H,11,12,13);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyOANWOQALULMNSB-UHFFFAOYSA-M
MW348.51 g/mol
LogP2.94
Rot. Bonds11

About decyl sulfate;1-ethyl-3-methylimidazol-3-ium

decyl sulfate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 162624405) has the molecular formula C16H32N2O4S and a molecular weight of 348.51 g/mol. Its IUPAC name is decyl sulfate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namedecyl sulfate;1-ethyl-3-methylimidazol-3-ium
PubChem CID162624405
Molecular FormulaC16H32N2O4S
Molecular Weight348.51 g/mol
Exact Mass348.21
IUPAC Namedecyl sulfate;1-ethyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCOS(=O)(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C10H22O4S.C6H11N2/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;1-3-8-5-4-7(2)6-8/h2-10H2,1H3,(H,11,12,13);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyOANWOQALULMNSB-UHFFFAOYSA-M
XLogP2.94
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.94
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

dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
1-ethyl-3-methylimidazol-3-ium;propyl sulfate
CID 142693274
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
magnesium bis(tricosyl sulfate)
CID 101286759
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 159748209
sodium tetradecyl sulfate
CID 23665770
calcium nonyl sulfate
CID 101286747

Frequently Asked Questions

What is the IUPAC name of decyl sulfate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of decyl sulfate;1-ethyl-3-methylimidazol-3-ium (CID 162624405) is decyl sulfate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for decyl sulfate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for decyl sulfate;1-ethyl-3-methylimidazol-3-ium is CCCCCCCCCCOS(=O)(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of decyl sulfate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is OANWOQALULMNSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O4S.C6H11N2/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;1-3-8-5-4-7(2)6-8/h2-10H2,1H3,(H,11,12,13);4-6H,3H2,1-2H3/q;+1/p-1.
What are the key properties of decyl sulfate;1-ethyl-3-methylimidazol-3-ium?
decyl sulfate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 348.51 g/mol, XLogP of 2.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl sulfate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 162624405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).