trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione

C13H17N4Na3O10 — CID 67749704

IUPACtrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].O=C1CNC(=O)N1.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C3H4N2O2.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;6-2-1-4-3(7)5-2;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2,(H2,4,5,6,7);;;/q;;3*+1/p-3
InChIKeyPUAAMFCYKKEMMQ-UHFFFAOYSA-K
MW458.27 g/mol
LogP-16.24
Rot. Bonds11

About trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione

trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione (PubChem CID 67749704) has the molecular formula C13H17N4Na3O10 and a molecular weight of 458.27 g/mol. Its IUPAC name is trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione.

Molecular Properties

Compound Nametrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione
PubChem CID67749704
Molecular FormulaC13H17N4Na3O10
Molecular Weight458.27 g/mol
Exact Mass458.06
IUPAC Nametrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].O=C1CNC(=O)N1.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C3H4N2O2.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;6-2-1-4-3(7)5-2;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2,(H2,4,5,6,7);;;/q;;3*+1/p-3
InChIKeyPUAAMFCYKKEMMQ-UHFFFAOYSA-K
XLogP-16.24
TPSA222.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 5-16.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione?
The IUPAC name of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione (CID 67749704) is trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione.
What is the SMILES notation for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione?
The canonical SMILES for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].O=C1CNC(=O)N1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione?
The InChIKey is PUAAMFCYKKEMMQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H16N2O8.C3H4N2O2.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;6-2-1-4-3(7)5-2;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2,(H2,4,5,6,7);;;/q;;3*+1/p-3.
What are the key properties of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione?
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione has a molecular weight of 458.27 g/mol, XLogP of -16.24, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;imidazolidine-2,4-dione is sourced from PubChem (CID 67749704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).