3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate

C27H42N2O8S — CID 87076293

About 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate

3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate (PubChem CID 87076293) has the molecular formula C27H42N2O8S and a molecular weight of 554.71 g/mol. Its IUPAC name is 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate.

Molecular Properties

• Compound Name: 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
• PubChem CID: 87076293
• Molecular Formula: C27H42N2O8S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.27
• IUPAC Name: 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
• SMILES: CCCCCCCCOS(=O)(=O)[O-].CCCCCOC(=O)C(C(=O)OCc1ccccc1)n1cc[n+](C)c1
• InChI: InChI=1S/C19H25N2O4.C8H18O4S/c1-3-4-8-13-24-18(22)17(21-12-11-20(2)15-21)19(23)25-14-16-9-6-5-7-10-16;1-2-3-4-5-6-7-8-12-13(9,10)11/h5-7,9-12,15,17H,3-4,8,13-14H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
• InChIKey: QHFODZSUCUSNTD-UHFFFAOYSA-M
• XLogP: 4.15
• TPSA: 127.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?

The IUPAC name of 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate (CID 87076293) is 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate.

What is the SMILES notation for 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?

The canonical SMILES for 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].CCCCCOC(=O)C(C(=O)OCc1ccccc1)n1cc[n+](C)c1.

What is the InChIKey of 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?

The InChIKey is QHFODZSUCUSNTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N2O4.C8H18O4S/c1-3-4-8-13-24-18(22)17(21-12-11-20(2)15-21)19(23)25-14-16-9-6-5-7-10-16;1-2-3-4-5-6-7-8-12-13(9,10)11/h5-7,9-12,15,17H,3-4,8,13-14H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.

What are the key properties of 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?

3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate has a molecular weight of 554.71 g/mol, XLogP of 4.15, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate is sourced from PubChem (CID 87076293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).