trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate

C10H19N2Na3O11 — CID 5284392

IUPACtrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
SMILESO.O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.3Na.3H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;3*1H2/q;3*+1;;;/p-3
InChIKeyFXNQQEVEDZAAJM-UHFFFAOYSA-K
MW412.24 g/mol
LogP-17.54
Rot. Bonds11

About trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate

trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate (PubChem CID 5284392) has the molecular formula C10H19N2Na3O11 and a molecular weight of 412.24 g/mol. Its IUPAC name is trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate.

Molecular Properties

Compound Nametrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
PubChem CID5284392
Molecular FormulaC10H19N2Na3O11
Molecular Weight412.24 g/mol
Exact Mass412.07
IUPAC Nametrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
SMILESO.O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.3Na.3H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;3*1H2/q;3*+1;;;/p-3
InChIKeyFXNQQEVEDZAAJM-UHFFFAOYSA-K
XLogP-17.54
TPSA258.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 5-17.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
CID 18996428
azanium;sodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 118855692
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cadmium;hydrate
CID 91886326
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;trihydrate
CID 172753841
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173365071
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 156784849
dicalcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;chloride
CID 175289098
trisodium;2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;methane
CID 172874974
cadmium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 118985497

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate?
The IUPAC name of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate (CID 5284392) is trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate.
What is the SMILES notation for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate?
The canonical SMILES for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate is O.O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate?
The InChIKey is FXNQQEVEDZAAJM-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H16N2O8.3Na.3H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;3*1H2/q;3*+1;;;/p-3.
What are the key properties of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate?
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate has a molecular weight of 412.24 g/mol, XLogP of -17.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate is sourced from PubChem (CID 5284392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).