1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane

C₁₂H₁₆F₃N₂O₅+ — CID 154674143

About 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane

1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane (PubChem CID 154674143) has the molecular formula C₁₂H₁₆F₃N₂O₅+ and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane.

Molecular Properties

• Compound Name: 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane
• PubChem CID: 154674143
• Molecular Formula: C₁₂H₁₆F₃N₂O₅+
• Molecular Weight: 325.26 g/mol
• Exact Mass: 325.10
• IUPAC Name: 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane
• SMILES: COCC(F)(F)F.O=C(O)CCC[n+]1ccc(C(=O)O)cn1
• InChI: InChI=1S/C9H10N2O4.C3H5F3O/c12-8(13)2-1-4-11-5-3-7(6-10-11)9(14)15;1-7-2-3(4,5)6/h3,5-6H,1-2,4H2,(H-,12,13,14,15);2H2,1H3/p+1
• InChIKey: QSXDKZXIVKKEOV-UHFFFAOYSA-O
• XLogP: 1.13
• TPSA: 100.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.26
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane?

The IUPAC name of 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane (CID 154674143) is 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane.

What is the SMILES notation for 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane?

The canonical SMILES for 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane is COCC(F)(F)F.O=C(O)CCC[n+]1ccc(C(=O)O)cn1.

What is the InChIKey of 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane?

The InChIKey is QSXDKZXIVKKEOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O4.C3H5F3O/c12-8(13)2-1-4-11-5-3-7(6-10-11)9(14)15;1-7-2-3(4,5)6/h3,5-6H,1-2,4H2,(H-,12,13,14,15);2H2,1H3/p+1.

What are the key properties of 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane?

1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane has a molecular weight of 325.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane is sourced from PubChem (CID 154674143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154674143 — identifiers, structure, computed properties (public domain)

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