2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium

C15H29N3O9 — CID 141327657

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C5H14NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-6(2,3)4-5-7/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyXHVKRXOQFOIUHX-UHFFFAOYSA-M
MW395.41 g/mol
LogP-3.72
Rot. Bonds13

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 141327657) has the molecular formula C15H29N3O9 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium
PubChem CID141327657
Molecular FormulaC15H29N3O9
Molecular Weight395.41 g/mol
Exact Mass395.19
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C5H14NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-6(2,3)4-5-7/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyXHVKRXOQFOIUHX-UHFFFAOYSA-M
XLogP-3.72
TPSA178.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-3.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;ethane-1,2-diol
CID 173350025
cadmium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 118985497
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tin(2+)
CID 101283521
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)
CID 173437538
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;copper(1+)
CID 21118124
azanium;strontium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 139894770
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173365071
tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
CID 173013675
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(2+)
CID 138400041

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium (CID 141327657) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is XHVKRXOQFOIUHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O8.C5H14NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-6(2,3)4-5-7/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 395.41 g/mol, XLogP of -3.72, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 141327657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).