2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate

C13H26N2O4S — CID 87723092

IUPAC2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].Cc1[nH]cc[n+]1C
InChIInChI=1S/C8H18O4S.C5H8N2/c1-2-3-4-5-6-7-8-12-13(9,10)11;1-5-6-3-4-7(5)2/h2-8H2,1H3,(H,9,10,11);3-4H,1-2H3
InChIKeyUPUXKLWOMKYTEC-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.97
Rot. Bonds8

About 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate

2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate (PubChem CID 87723092) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate.

Molecular Properties

Compound Name2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate
PubChem CID87723092
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].Cc1[nH]cc[n+]1C
InChIInChI=1S/C8H18O4S.C5H8N2/c1-2-3-4-5-6-7-8-12-13(9,10)11;1-5-6-3-4-7(5)2/h2-8H2,1H3,(H,9,10,11);3-4H,1-2H3
InChIKeyUPUXKLWOMKYTEC-UHFFFAOYSA-N
XLogP1.97
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

potassium decyl sulfate
CID 23673657
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
copper(1+);dodecyl sulfate
CID 174360133
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
magnesium bis(tricosyl sulfate)
CID 101286759
zinc octyl sulfate
CID 139716471
cesium dodecyl sulfate
CID 23711718

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate?
The IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate (CID 87723092) is 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate.
What is the SMILES notation for 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate?
The canonical SMILES for 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].Cc1[nH]cc[n+]1C.
What is the InChIKey of 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate?
The InChIKey is UPUXKLWOMKYTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S.C5H8N2/c1-2-3-4-5-6-7-8-12-13(9,10)11;1-5-6-3-4-7(5)2/h2-8H2,1H3,(H,9,10,11);3-4H,1-2H3.
What are the key properties of 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate?
2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate has a molecular weight of 306.43 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate is sourced from PubChem (CID 87723092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).