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

C8H13N2NaO9Ti — CID 139141755

IUPACsodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate
SMILESO.O=C([O-])CNCCN(CC(=O)[O-])CC(=O)[O-].[Na+].[O-][O-].[Ti+4]
InChIInChI=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
InChIKeyKCMCEXZUIRBXEK-UHFFFAOYSA-K
MW352.05 g/mol
LogP-12.07
Rot. Bonds9

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 Namesodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate
PubChem CID139141755
Molecular FormulaC8H13N2NaO9Ti
Molecular Weight352.05 g/mol
Exact Mass352.00
IUPAC Namesodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate
SMILESO.O=C([O-])CNCCN(CC(=O)[O-])CC(=O)[O-].[Na+].[O-][O-].[Ti+4]
InChIInChI=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
InChIKeyKCMCEXZUIRBXEK-UHFFFAOYSA-K
XLogP-12.07
TPSA213.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.05
LogP ≤ 5-12.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

disodium;2-[2-[carboxylatomethyl(2-hydroxyethyl)amino]ethylamino]acetate
CID 6454342
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);trihydrate
CID 71306809
copper;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydrate
CID 178185986
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
CID 170997036
CID 170997036
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;chromium(3+)
CID 11574111
hexasodium;bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);nickel(2+)
CID 159433382
disodium;2-[carboxylatomethyl(2-hydroxyethyl)amino]acetate;dodecahydrate
CID 173463557
azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate
CID 139141758
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cobalt(3+);dihydrate
CID 162250692

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).