bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate

C20H34CoIN4O5 — CID 139069395

About bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate

bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate (PubChem CID 139069395) has the molecular formula C20H34CoIN4O5 and a molecular weight of 596.35 g/mol. Its IUPAC name is bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate.

Molecular Properties

• Compound Name: bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate
• PubChem CID: 139069395
• Molecular Formula: C20H34CoIN4O5
• Molecular Weight: 596.35 g/mol
• Exact Mass: 596.09
• IUPAC Name: bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate
• SMILES: NCCN.N[C@@H](CO)[C@@H]([O-])c1ccccc1.N[C@@H](CO)[C@@H]([O-])c1ccccc1.O.[Co+3].[I-]
• InChI: InChI=1S/2C9H12NO2.C2H8N2.Co.HI.H2O/c2*10-8(6-11)9(12)7-4-2-1-3-5-7;3-1-2-4;;;/h2*1-5,8-9,11H,6,10H2;1-4H2;;1H;1H2/q2*-1;;+3;;/p-1/t2*8-,9-;;;;/m00..../s1
• InChIKey: SXXWORDZDGVRFR-KRIOBFLKSA-M
• XLogP: -6.10
• TPSA: 222.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.35
LogP ≤ 5	-6.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate?

The IUPAC name of bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate (CID 139069395) is bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate.

What is the SMILES notation for bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate?

The canonical SMILES for bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate is NCCN.N[C@@H](CO)[C@@H]([O-])c1ccccc1.N[C@@H](CO)[C@@H]([O-])c1ccccc1.O.[Co+3].[I-].

What is the InChIKey of bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate?

The InChIKey is SXXWORDZDGVRFR-KRIOBFLKSA-M. The full InChI is InChI=1S/2C9H12NO2.C2H8N2.Co.HI.H2O/c2*10-8(6-11)9(12)7-4-2-1-3-5-7;3-1-2-4;;;/h2*1-5,8-9,11H,6,10H2;1-4H2;;1H;1H2/q2*-1;;+3;;/p-1/t2*8-,9-;;;;/m00..../s1.

What are the key properties of bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate?

bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate has a molecular weight of 596.35 g/mol, XLogP of -6.10, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1S,2S)-2-amino-3-hydroxy-1-phenylpropan-1-olate);cobalt(3+);ethane-1,2-diamine;iodide;hydrate is sourced from PubChem (CID 139069395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).