[3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate

C21H26Cl3N3O11S — CID 133052771

About [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate

[3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate (PubChem CID 133052771) has the molecular formula C21H26Cl3N3O11S and a molecular weight of 634.88 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 133052771
• Molecular Formula: C21H26Cl3N3O11S
• Molecular Weight: 634.88 g/mol
• Exact Mass: 633.04
• IUPAC Name: [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate
• SMILES: CCCN(CCOc1c(Cl)cc(Cl)c(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)c1Cl)C(=O)n1ccnc1
• InChI: InChI=1S/C21H26Cl3N3O11S/c1-2-4-26(21(31)27-5-3-25-10-27)6-7-35-18-11(22)8-12(23)19(14(18)24)38-20-17(30)16(29)15(28)13(37-20)9-36-39(32,33)34/h3,5,8,10,13,15-17,20,28-30H,2,4,6-7,9H2,1H3,(H,32,33,34)
• InChIKey: UNCSXZRCRHPBJA-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 190.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.88
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate (CID 133052771) is [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate is CCCN(CCOc1c(Cl)cc(Cl)c(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)c1Cl)C(=O)n1ccnc1.

What is the InChIKey of [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate?

The InChIKey is UNCSXZRCRHPBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl3N3O11S/c1-2-4-26(21(31)27-5-3-25-10-27)6-7-35-18-11(22)8-12(23)19(14(18)24)38-20-17(30)16(29)15(28)13(37-20)9-36-39(32,33)34/h3,5,8,10,13,15-17,20,28-30H,2,4,6-7,9H2,1H3,(H,32,33,34).

What are the key properties of [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate?

[3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 634.88 g/mol, XLogP of 1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 133052771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).