tris(carboxymethyl)azanium acetate

C8H13NO8 — CID 90094500

IUPACtris(carboxymethyl)azanium acetate
SMILESCC(=O)[O-].O=C(O)C[NH+](CC(=O)O)CC(=O)O
InChIInChI=1S/C6H9NO6.C2H4O2/c8-4(9)1-7(2-5(10)11)3-6(12)13;1-2(3)4/h1-3H2,(H,8,9)(H,10,11)(H,12,13);1H3,(H,3,4)
InChIKeyUKBRRNABCPHPTB-UHFFFAOYSA-N
MW251.19 g/mol
LogP-4.12
Rot. Bonds6

About tris(carboxymethyl)azanium acetate

tris(carboxymethyl)azanium acetate (PubChem CID 90094500) has the molecular formula C8H13NO8 and a molecular weight of 251.19 g/mol. Its IUPAC name is tris(carboxymethyl)azanium acetate.

Molecular Properties

Compound Nametris(carboxymethyl)azanium acetate
PubChem CID90094500
Molecular FormulaC8H13NO8
Molecular Weight251.19 g/mol
Exact Mass251.06
IUPAC Nametris(carboxymethyl)azanium acetate
SMILESCC(=O)[O-].O=C(O)C[NH+](CC(=O)O)CC(=O)O
InChIInChI=1S/C6H9NO6.C2H4O2/c8-4(9)1-7(2-5(10)11)3-6(12)13;1-2(3)4/h1-3H2,(H,8,9)(H,10,11)(H,12,13);1H3,(H,3,4)
InChIKeyUKBRRNABCPHPTB-UHFFFAOYSA-N
XLogP-4.12
TPSA156.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-4.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tris(carboxymethyl)azanium formate
CID 140687997
magnesium;2-aminoacetic acid;diacetate
CID 172709967
acetic acid;iron(3+);triacetate
CID 175778067
disodium;acetic acid;diacetate
CID 173429672
dipotassium;acetic acid;diacetate
CID 158588749
calcium;hydrogen carbonate;acetate
CID 138401342
cesium;acetic acid;acetate
CID 175712747
acetic acid;yttrium(3+);triacetate
CID 175880904
tetrasodium;acetic acid;tetraacetate
CID 175423347
phosphanylphosphanium acetate
CID 162334335
sodium;acetic acid;acetate
CID 173223990
acetic acid;nickel(2+);diacetate
CID 159615318

Frequently Asked Questions

What is the IUPAC name of tris(carboxymethyl)azanium acetate?
The IUPAC name of tris(carboxymethyl)azanium acetate (CID 90094500) is tris(carboxymethyl)azanium acetate.
What is the SMILES notation for tris(carboxymethyl)azanium acetate?
The canonical SMILES for tris(carboxymethyl)azanium acetate is CC(=O)[O-].O=C(O)C[NH+](CC(=O)O)CC(=O)O.
What is the InChIKey of tris(carboxymethyl)azanium acetate?
The InChIKey is UKBRRNABCPHPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6.C2H4O2/c8-4(9)1-7(2-5(10)11)3-6(12)13;1-2(3)4/h1-3H2,(H,8,9)(H,10,11)(H,12,13);1H3,(H,3,4).
What are the key properties of tris(carboxymethyl)azanium acetate?
tris(carboxymethyl)azanium acetate has a molecular weight of 251.19 g/mol, XLogP of -4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carboxymethyl)azanium acetate is sourced from PubChem (CID 90094500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).