tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)

C30H45CrN6O9S3 — CID 173293883

About tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)

tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+) (PubChem CID 173293883) has the molecular formula C30H45CrN6O9S3 and a molecular weight of 781.92 g/mol. Its IUPAC name is tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+).

Molecular Properties

• Compound Name: tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)
• PubChem CID: 173293883
• Molecular Formula: C30H45CrN6O9S3
• Molecular Weight: 781.92 g/mol
• Exact Mass: 781.18
• IUPAC Name: tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)
• SMILES: O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cr+3]
• InChI: InChI=1S/3C10H16N2O3S.Cr/c3*13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;/h3*6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);/q;;;+3/p-3/t3*6-,7-,9-;/m000./s1
• InChIKey: XLYCTYTYBLUTEM-OCQHUHENSA-K
• XLogP: -1.62
• TPSA: 243.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.92
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)?

The IUPAC name of tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+) (CID 173293883) is tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+).

What is the SMILES notation for tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)?

The canonical SMILES for tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+) is O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cr+3].

What is the InChIKey of tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)?

The InChIKey is XLYCTYTYBLUTEM-OCQHUHENSA-K. The full InChI is InChI=1S/3C10H16N2O3S.Cr/c3*13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;/h3*6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);/q;;;+3/p-3/t3*6-,7-,9-;/m000./s1.

What are the key properties of tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)?

tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+) has a molecular weight of 781.92 g/mol, XLogP of -1.62, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+) is sourced from PubChem (CID 173293883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).