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

C9H18N2O4S — CID 142693274

IUPAC1-ethyl-3-methylimidazol-3-ium;propyl sulfate
SMILESCCCOS(=O)(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C3H8O4S/c1-3-8-5-4-7(2)6-8;1-2-3-7-8(4,5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyOBTMOKVFCQXECF-UHFFFAOYSA-M
MW250.32 g/mol
LogP0.21
Rot. Bonds4

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

1-ethyl-3-methylimidazol-3-ium;propyl sulfate (PubChem CID 142693274) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;propyl sulfate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;propyl sulfate
PubChem CID142693274
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name1-ethyl-3-methylimidazol-3-ium;propyl sulfate
SMILESCCCOS(=O)(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C3H8O4S/c1-3-8-5-4-7(2)6-8;1-2-3-7-8(4,5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyOBTMOKVFCQXECF-UHFFFAOYSA-M
XLogP0.21
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
acetyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 139449923
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;propyl sulfate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;propyl sulfate (CID 142693274) is 1-ethyl-3-methylimidazol-3-ium;propyl sulfate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;propyl sulfate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;propyl sulfate is CCCOS(=O)(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;propyl sulfate?
The InChIKey is OBTMOKVFCQXECF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C3H8O4S/c1-3-8-5-4-7(2)6-8;1-2-3-7-8(4,5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;propyl sulfate?
1-ethyl-3-methylimidazol-3-ium;propyl sulfate has a molecular weight of 250.32 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;propyl sulfate is sourced from PubChem (CID 142693274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).