7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide

C36H30BF7I4N6O9 — CID 161328658

About 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide

7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide (PubChem CID 161328658) has the molecular formula C36H30BF7I4N6O9 and a molecular weight of 1342.08 g/mol. Its IUPAC name is 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide.

Molecular Properties

• Compound Name: 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide
• PubChem CID: 161328658
• Molecular Formula: C36H30BF7I4N6O9
• Molecular Weight: 1342.08 g/mol
• Exact Mass: 1341.82
• IUPAC Name: 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(I)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c([N+]#N)cc21.FB(F)F.I.II.[F-]
• InChI: InChI=1S/C12H9FINO3.C12H8FN3O3.C12H11FN2O3.BF3.FH.I2.HI/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15;1-2-16-5-7(12(18)19)11(17)6-3-8(13)9(15-14)4-10(6)16;1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15;2-1(3)4;;1-2;/h3-5H,2H2,1H3,(H,17,18);3-5H,2H2,1H3;3-5H,2,14H2,1H3,(H,17,18);;1H;;1H
• InChIKey: NNONPXBTDGXCGH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 232.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.08
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide?

The IUPAC name of 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide (CID 161328658) is 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide.

What is the SMILES notation for 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide?

The canonical SMILES for 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide is CCn1cc(C(=O)O)c(=O)c2cc(F)c(I)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c([N+]#N)cc21.FB(F)F.I.II.[F-].

What is the InChIKey of 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide?

The InChIKey is NNONPXBTDGXCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FINO3.C12H8FN3O3.C12H11FN2O3.BF3.FH.I2.HI/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15;1-2-16-5-7(12(18)19)11(17)6-3-8(13)9(15-14)4-10(6)16;1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15;2-1(3)4;;1-2;/h3-5H,2H2,1H3,(H,17,18);3-5H,2H2,1H3;3-5H,2,14H2,1H3,(H,17,18);;1H;;1H.

What are the key properties of 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide?

7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide has a molecular weight of 1342.08 g/mol, XLogP of 6.52, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide is sourced from PubChem (CID 161328658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).