trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)

C31H31N2Na3O17 — CID 159898654

IUPACtrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.3C7H6O3.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;3*8-6-3-1-5(2-4-6)7(9)10;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3*1-4,8H,(H,9,10);;;/q;;;;3*+1/p-3
InChIKeyDENLVGGPADHPAQ-UHFFFAOYSA-K
MW772.56 g/mol
LogP-9.68
Rot. Bonds14

About trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)

trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate) (PubChem CID 159898654) has the molecular formula C31H31N2Na3O17 and a molecular weight of 772.56 g/mol. Its IUPAC name is trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate).

Molecular Properties

Compound Nametrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)
PubChem CID159898654
Molecular FormulaC31H31N2Na3O17
Molecular Weight772.56 g/mol
Exact Mass772.13
IUPAC Nametrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.3C7H6O3.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;3*8-6-3-1-5(2-4-6)7(9)10;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3*1-4,8H,(H,9,10);;;/q;;;;3*+1/p-3
InChIKeyDENLVGGPADHPAQ-UHFFFAOYSA-K
XLogP-9.68
TPSA336.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.56
LogP ≤ 5-9.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate) with MolForge

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

Launch Full Analysis

Related Compounds

disodium;4-carboxyphenolate;chloride
CID 67831495
zinc bis(4-carboxyphenolate)
CID 54710984
calcium bis(4-carboxyphenolate)
CID 54686127
4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid
CID 57159752
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate
CID 174836558
dipotassium;4-carboxyphenolate;carbonate
CID 139243114
magnesium;disodium;bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);hydride
CID 173152374
disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
CID 139596317
CID 131881711
CID 131881711
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)?
The IUPAC name of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate) (CID 159898654) is trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate).
What is the SMILES notation for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)?
The canonical SMILES for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate) is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)?
The InChIKey is DENLVGGPADHPAQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H16N2O8.3C7H6O3.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;3*8-6-3-1-5(2-4-6)7(9)10;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3*1-4,8H,(H,9,10);;;/q;;;;3*+1/p-3.
What are the key properties of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)?
trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate) has a molecular weight of 772.56 g/mol, XLogP of -9.68, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate) is sourced from PubChem (CID 159898654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).