2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate

C34H42FN6O8PS2 — CID 46877569

About 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate (PubChem CID 46877569) has the molecular formula C34H42FN6O8PS2 and a molecular weight of 776.85 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
• PubChem CID: 46877569
• Molecular Formula: C34H42FN6O8PS2
• Molecular Weight: 776.85 g/mol
• Exact Mass: 776.22
• IUPAC Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCP(=O)(F)OC)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C34H42FN6O8PS2/c1-6-39(7-2)25-11-14-28-31(19-25)49-32-20-26(40(8-3)9-4)12-15-29(32)34(28)30-16-13-27(21-33(30)52(45,46)47)51(43,44)36-22-24-23-41(38-37-24)17-10-18-50(35,42)48-5/h11-16,19-21,23,36H,6-10,17-18,22H2,1-5H3
• InChIKey: QNPXCGVLMMGITL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 179.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.85
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate?

The IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate (CID 46877569) is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate.

What is the SMILES notation for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate?

The canonical SMILES for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCP(=O)(F)OC)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate?

The InChIKey is QNPXCGVLMMGITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN6O8PS2/c1-6-39(7-2)25-11-14-28-31(19-25)49-32-20-26(40(8-3)9-4)12-15-29(32)34(28)30-16-13-27(21-33(30)52(45,46)47)51(43,44)36-22-24-23-41(38-37-24)17-10-18-50(35,42)48-5/h11-16,19-21,23,36H,6-10,17-18,22H2,1-5H3.

What are the key properties of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate?

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate has a molecular weight of 776.85 g/mol, XLogP of 5.04, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate is sourced from PubChem (CID 46877569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).