trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)

C30H51N6Na3O21 — CID 173437538

IUPACtrisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)
SMILESO=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/3C10H18N2O7.3Na/c3*13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;/h3*13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;/q;;;3*+1/p-3
InChIKeyDIVHRYNPHIEBAB-UHFFFAOYSA-K
MW900.73 g/mol
LogP-19.48
Rot. Bonds33

About trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)

trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate) (PubChem CID 173437538) has the molecular formula C30H51N6Na3O21 and a molecular weight of 900.73 g/mol. Its IUPAC name is trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate).

Molecular Properties

Compound Nametrisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)
PubChem CID173437538
Molecular FormulaC30H51N6Na3O21
Molecular Weight900.73 g/mol
Exact Mass900.28
IUPAC Nametrisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)
SMILESO=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/3C10H18N2O7.3Na/c3*13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;/h3*13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;/q;;;3*+1/p-3
InChIKeyDIVHRYNPHIEBAB-UHFFFAOYSA-K
XLogP-19.48
TPSA424.32 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.73
LogP ≤ 5-19.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

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Related Compounds

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;ethane-1,2-diol
CID 173350025
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(2-hydroxyethyl)amino]acetate;dihydrate
CID 91886533
trisodium;2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;methane
CID 172874974
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173154313
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
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
CID 18996428
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
CID 5284392
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cadmium;hydrate
CID 91886326
azanium;sodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 118855692

Frequently Asked Questions

What is the IUPAC name of trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)?
The IUPAC name of trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate) (CID 173437538) is trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate).
What is the SMILES notation for trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)?
The canonical SMILES for trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate) is O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)?
The InChIKey is DIVHRYNPHIEBAB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H18N2O7.3Na/c3*13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;/h3*13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;/q;;;3*+1/p-3.
What are the key properties of trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)?
trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate) has a molecular weight of 900.73 g/mol, XLogP of -19.48, 33 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate) is sourced from PubChem (CID 173437538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).