2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid

C16H25F3N2O12 — CID 175787419

About 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid

2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 175787419) has the molecular formula C16H25F3N2O12 and a molecular weight of 494.37 g/mol. Its IUPAC name is 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175787419
• Molecular Formula: C16H25F3N2O12
• Molecular Weight: 494.37 g/mol
• Exact Mass: 494.14
• IUPAC Name: 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CC(NCCOCCOCCNC(CC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H24N2O10.C2HF3O2/c17-11(18)7-9(13(21)22)15-1-3-25-5-6-26-4-2-16-10(14(23)24)8-12(19)20;3-2(4,5)1(6)7/h9-10,15-16H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);(H,6,7)
• InChIKey: SLRJMFMYHKPBQL-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 229.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.37
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid (CID 175787419) is 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NCCOCCOCCNC(CC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SLRJMFMYHKPBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O10.C2HF3O2/c17-11(18)7-9(13(21)22)15-1-3-25-5-6-26-4-2-16-10(14(23)24)8-12(19)20;3-2(4,5)1(6)7/h9-10,15-16H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);(H,6,7).

What are the key properties of 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid?

2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 494.37 g/mol, XLogP of -1.31, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175787419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).