4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate

C30H27F3N5O4P — CID 177267656

About 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate

4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate (PubChem CID 177267656) has the molecular formula C30H27F3N5O4P and a molecular weight of 609.55 g/mol. Its IUPAC name is 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate.

Molecular Properties

• Compound Name: 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate
• PubChem CID: 177267656
• Molecular Formula: C30H27F3N5O4P
• Molecular Weight: 609.55 g/mol
• Exact Mass: 609.18
• IUPAC Name: 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate
• SMILES: [N-]=[N+]=Nc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCCCC4)C=C3P(=O)(O)c3cc(N4CCCCC4)ccc32)c1F
• InChI: InChI=1S/C30H27F3N5O4P/c31-26-25(30(39)40)24(27(32)29(28(26)33)35-36-34)23-19-9-7-17(37-11-3-1-4-12-37)15-21(19)43(41,42)22-16-18(8-10-20(22)23)38-13-5-2-6-14-38/h7-10,15-16H,1-6,11-14H2,(H-,39,40,41,42)
• InChIKey: CNIROCQTZHMDAZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 132.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate?

The IUPAC name of 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate (CID 177267656) is 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate.

What is the SMILES notation for 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate?

The canonical SMILES for 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCCCC4)C=C3P(=O)(O)c3cc(N4CCCCC4)ccc32)c1F.

What is the InChIKey of 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate?

The InChIKey is CNIROCQTZHMDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N5O4P/c31-26-25(30(39)40)24(27(32)29(28(26)33)35-36-34)23-19-9-7-17(37-11-3-1-4-12-37)15-21(19)43(41,42)22-16-18(8-10-20(22)23)38-13-5-2-6-14-38/h7-10,15-16H,1-6,11-14H2,(H-,39,40,41,42).

What are the key properties of 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate?

4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate has a molecular weight of 609.55 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate is sourced from PubChem (CID 177267656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).