Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate

C₈H₁₃N₂NaO₉Ti — CID 139141755

About Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate

Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate (PubChem CID 139141755) has the molecular formula C₈H₁₃N₂NaO₉Ti and a molecular weight of 352.05 g/mol. Its IUPAC name is sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate.

Molecular Properties

• Compound Name: Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate
• PubChem CID: 139141755
• Molecular Formula: C₈H₁₃N₂NaO₉Ti
• Molecular Weight: 352.05 g/mol
• Exact Mass: 352.00
• IUPAC Name: sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate
• SMILES: O.O=C([O-])CNCCN(CC(=O)[O-])CC(=O)[O-].[Na+].[O-][O-].[Ti+4]
• InChI: InChI=1S/C8H14N2O6.Na.O2.H2O.Ti/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16;;1-2;;/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16);;;1H2;/q;+1;-2;;+4/p-3
• InChIKey: KCMCEXZUIRBXEK-UHFFFAOYSA-K
• XLogP: -12.07
• TPSA: 213.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.05
LogP ≤ 5	-12.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate?

The IUPAC name of Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate (CID 139141755) is sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate.

What is the SMILES notation for Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate?

The canonical SMILES for Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate is O.O=C([O-])CNCCN(CC(=O)[O-])CC(=O)[O-].[Na+].[O-][O-].[Ti+4].

What is the InChIKey of Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate?

The InChIKey is KCMCEXZUIRBXEK-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H14N2O6.Na.O2.H2O.Ti/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16;;1-2;;/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16);;;1H2;/q;+1;-2;;+4/p-3.

What are the key properties of Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate?

Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate has a molecular weight of 352.05 g/mol, XLogP of -12.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate is sourced from PubChem (CID 139141755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139141755 — identifiers, structure, computed properties (public domain)

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