2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate

C14H21N2O10-3 — CID 51590996

About 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate

2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate (PubChem CID 51590996) has the molecular formula C14H21N2O10-3 and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate
• PubChem CID: 51590996
• Molecular Formula: C14H21N2O10-3
• Molecular Weight: 377.33 g/mol
• Exact Mass: 377.12
• IUPAC Name: 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate
• SMILES: O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3
• InChIKey: DEFVIWRASFVYLL-UHFFFAOYSA-K
• XLogP: -8.79
• TPSA: 186.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.33
LogP ≤ 5	-8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate?

The IUPAC name of 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate (CID 51590996) is 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate.

What is the SMILES notation for 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate?

The canonical SMILES for 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate is O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].

What is the InChIKey of 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate?

The InChIKey is DEFVIWRASFVYLL-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3.

What are the key properties of 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate?

2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate has a molecular weight of 377.33 g/mol, XLogP of -8.79, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)azaniumyl]acetate is sourced from PubChem (CID 51590996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).