trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

C16H22N3Na3O14 — CID 175837109

About trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 175837109) has the molecular formula C16H22N3Na3O14 and a molecular weight of 549.33 g/mol. Its IUPAC name is trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 175837109
• Molecular Formula: C16H22N3Na3O14
• Molecular Weight: 549.33 g/mol
• Exact Mass: 549.08
• IUPAC Name: trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.C6H9NO6.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;;3*+1/p-3
• InChIKey: VJBQBTSPCVLCFG-UHFFFAOYSA-K
• XLogP: -16.52
• TPSA: 279.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.33
LogP ≤ 5	-16.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (CID 175837109) is trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is VJBQBTSPCVLCFG-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H16N2O8.C6H9NO6.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;;3*+1/p-3.

What are the key properties of trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?

trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 549.33 g/mol, XLogP of -16.52, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 175837109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).