[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium

C34H44N3O8S2+ — CID 87583908

About [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 87583908) has the molecular formula C34H44N3O8S2+ and a molecular weight of 686.87 g/mol. Its IUPAC name is [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 87583908
• Molecular Formula: C34H44N3O8S2+
• Molecular Weight: 686.87 g/mol
• Exact Mass: 686.26
• IUPAC Name: [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)OC)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C34H43N3O8S2/c1-6-36(7-2)24-14-17-27-30(21-24)45-31-22-25(37(8-3)9-4)15-18-28(31)34(27)29-19-16-26(23-32(29)47(41,42)43)46(39,40)35-20-12-10-11-13-33(38)44-5/h14-19,21-23,35H,6-13,20H2,1-5H3/p+1
• InChIKey: HJQHFAFTSWXQRO-UHFFFAOYSA-O
• XLogP: 5.12
• TPSA: 146.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium (CID 87583908) is [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)OC)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?

The InChIKey is HJQHFAFTSWXQRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H43N3O8S2/c1-6-36(7-2)24-14-17-27-30(21-24)45-31-22-25(37(8-3)9-4)15-18-28(31)34(27)29-19-16-26(23-32(29)47(41,42)43)46(39,40)35-20-12-10-11-13-33(38)44-5/h14-19,21-23,35H,6-13,20H2,1-5H3/p+1.

What are the key properties of [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?

[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 686.87 g/mol, XLogP of 5.12, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 87583908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).