cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate

C15H30Cl2CoN14O6+3 — CID 173433720

About cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate

cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate (PubChem CID 173433720) has the molecular formula C15H30Cl2CoN14O6+3 and a molecular weight of 632.34 g/mol. Its IUPAC name is cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate.

Molecular Properties

• Compound Name: cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate
• PubChem CID: 173433720
• Molecular Formula: C15H30Cl2CoN14O6+3
• Molecular Weight: 632.34 g/mol
• Exact Mass: 631.12
• IUPAC Name: cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate
• SMILES: Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C(Cl)Cl.NC(N)=C(N)N.NC(N)=C(N)N.NC(N)=C(N)N.[Co+3]
• InChI: InChI=1S/C9H6Cl2N2O6.3C2H8N4.Co/c1-4-2-5(12(15)16)3-6(13(17)18)7(4)19-9(14)8(10)11;3*3-1(4)2(5)6;/h2-3,8H,1H3;3*3-6H2;/q;;;;+3
• InChIKey: RHXNTPUIQLHSET-UHFFFAOYSA-N
• XLogP: -3.64
• TPSA: 424.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.34
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate?

The IUPAC name of cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate (CID 173433720) is cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate.

What is the SMILES notation for cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate?

The canonical SMILES for cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate is Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C(Cl)Cl.NC(N)=C(N)N.NC(N)=C(N)N.NC(N)=C(N)N.[Co+3].

What is the InChIKey of cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate?

The InChIKey is RHXNTPUIQLHSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O6.3C2H8N4.Co/c1-4-2-5(12(15)16)3-6(13(17)18)7(4)19-9(14)8(10)11;3*3-1(4)2(5)6;/h2-3,8H,1H3;3*3-6H2;/q;;;;+3.

What are the key properties of cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate?

cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate has a molecular weight of 632.34 g/mol, XLogP of -3.64, 4 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate is sourced from PubChem (CID 173433720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).