disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate

C6H9NNa2O7 — CID 21116573

IUPACdisodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate
SMILESO.O=C([O-])CN(CC(=O)[O-])CC(=O)O.[Na+].[Na+]
InChIInChI=1S/C6H9NO6.2Na.H2O/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;1H2/q;2*+1;/p-2
InChIKeyGVFFJAGZCMFNEI-UHFFFAOYSA-L
MW253.12 g/mol
LogP-10.94
Rot. Bonds6

About disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate

disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate (PubChem CID 21116573) has the molecular formula C6H9NNa2O7 and a molecular weight of 253.12 g/mol. Its IUPAC name is disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate.

Molecular Properties

Compound Namedisodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate
PubChem CID21116573
Molecular FormulaC6H9NNa2O7
Molecular Weight253.12 g/mol
Exact Mass253.02
IUPAC Namedisodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate
SMILESO.O=C([O-])CN(CC(=O)[O-])CC(=O)O.[Na+].[Na+]
InChIInChI=1S/C6H9NO6.2Na.H2O/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;1H2/q;2*+1;/p-2
InChIKeyGVFFJAGZCMFNEI-UHFFFAOYSA-L
XLogP-10.94
TPSA152.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 5-10.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-Dimethylglycine
CID 673
Nitrilotriacetic Acid
CID 8758
Edetate Disodium
CID 636371
EDTA disodium salt
CID 8759
N,N,N-trimethylglycinium
CID 248
Trisodium Nitrilotriacetate
CID 21152
EDTA Na2
CID 9902403
Ethylenediaminetetraacetic acid disodium salt
CID 13020083
Edta disodium
CID 44120005
EDTA (disodium)
CID 59718226
Bicine
CID 8761
Trisodium nitrilotriacetate monohydrate
CID 29194

Frequently Asked Questions

What is the IUPAC name of disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate?
The IUPAC name of disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate (CID 21116573) is disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate.
What is the SMILES notation for disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate?
The canonical SMILES for disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate is O.O=C([O-])CN(CC(=O)[O-])CC(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate?
The InChIKey is GVFFJAGZCMFNEI-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H9NO6.2Na.H2O/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;1H2/q;2*+1;/p-2.
What are the key properties of disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate?
disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate has a molecular weight of 253.12 g/mol, XLogP of -10.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[carboxylatomethyl(carboxymethyl)amino]acetate;hydrate is sourced from PubChem (CID 21116573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).