1-methyl-3-octylimidazol-1-ium;octyl sulfate

C20H40N2O4S — CID 46226172

IUPAC1-methyl-3-octylimidazol-1-ium;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C12H23N2.C8H18O4S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2-3-4-5-6-7-8-12-13(9,10)11/h10-12H,3-9H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyIDXFCXOPTUHTKE-UHFFFAOYSA-M
MW404.62 g/mol
LogP4.50
Rot. Bonds15

About 1-methyl-3-octylimidazol-1-ium;octyl sulfate

1-methyl-3-octylimidazol-1-ium;octyl sulfate (PubChem CID 46226172) has the molecular formula C20H40N2O4S and a molecular weight of 404.62 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium;octyl sulfate.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium;octyl sulfate
PubChem CID46226172
Molecular FormulaC20H40N2O4S
Molecular Weight404.62 g/mol
Exact Mass404.27
IUPAC Name1-methyl-3-octylimidazol-1-ium;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C12H23N2.C8H18O4S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2-3-4-5-6-7-8-12-13(9,10)11/h10-12H,3-9H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyIDXFCXOPTUHTKE-UHFFFAOYSA-M
XLogP4.50
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octylimidazol-1-ium;octyl sulfate?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium;octyl sulfate (CID 46226172) is 1-methyl-3-octylimidazol-1-ium;octyl sulfate.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium;octyl sulfate?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].CCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium;octyl sulfate?
The InChIKey is IDXFCXOPTUHTKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.C8H18O4S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2-3-4-5-6-7-8-12-13(9,10)11/h10-12H,3-9H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium;octyl sulfate?
1-methyl-3-octylimidazol-1-ium;octyl sulfate has a molecular weight of 404.62 g/mol, XLogP of 4.50, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium;octyl sulfate is sourced from PubChem (CID 46226172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).