disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate

C17H24N2Na2O18 — CID 173339272

IUPACdisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C6H8O7.CH2O3.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyJTUQNLUTRLXYSP-UHFFFAOYSA-L
MW590.36 g/mol
LogP-11.76
Rot. Bonds16

About disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate (PubChem CID 173339272) has the molecular formula C17H24N2Na2O18 and a molecular weight of 590.36 g/mol. Its IUPAC name is disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate.

Molecular Properties

Compound Namedisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
PubChem CID173339272
Molecular FormulaC17H24N2Na2O18
Molecular Weight590.36 g/mol
Exact Mass590.08
IUPAC Namedisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C6H8O7.CH2O3.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyJTUQNLUTRLXYSP-UHFFFAOYSA-L
XLogP-11.76
TPSA351.00 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.36
LogP ≤ 5-11.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate?
The IUPAC name of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate (CID 173339272) is disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate.
What is the SMILES notation for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate?
The canonical SMILES for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate?
The InChIKey is JTUQNLUTRLXYSP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8.C6H8O7.CH2O3.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate?
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate has a molecular weight of 590.36 g/mol, XLogP of -11.76, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate is sourced from PubChem (CID 173339272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).