[6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium

C35H45FN6O8PS2+ — CID 46877572

About [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 46877572) has the molecular formula C35H45FN6O8PS2+ and a molecular weight of 791.88 g/mol. Its IUPAC name is [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 46877572
• Molecular Formula: C35H45FN6O8PS2+
• Molecular Weight: 791.88 g/mol
• Exact Mass: 791.25
• IUPAC Name: [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCCP(=O)(F)OC)nn4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C35H44FN6O8PS2/c1-6-40(7-2)26-12-15-29-32(20-26)50-33-21-27(41(8-3)9-4)13-16-30(33)35(29)31-17-14-28(22-34(31)53(46,47)48)52(44,45)37-23-25-24-42(39-38-25)18-10-11-19-51(36,43)49-5/h12-17,20-22,24,37H,6-11,18-19,23H2,1-5H3/p+1
• InChIKey: MDVAJVZQHDPYHR-UHFFFAOYSA-O
• XLogP: 5.77
• TPSA: 176.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.88
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium (CID 46877572) is [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCCP(=O)(F)OC)nn4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?

The InChIKey is MDVAJVZQHDPYHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44FN6O8PS2/c1-6-40(7-2)26-12-15-29-32(20-26)50-33-21-27(41(8-3)9-4)13-16-30(33)35(29)31-17-14-28(22-34(31)53(46,47)48)52(44,45)37-23-25-24-42(39-38-25)18-10-11-19-51(36,43)49-5/h12-17,20-22,24,37H,6-11,18-19,23H2,1-5H3/p+1.

What are the key properties of [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?

[6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 791.88 g/mol, XLogP of 5.77, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 46877572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).