[6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

C40H58N3O8S2+ — CID 163462909

About [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 163462909) has the molecular formula C40H58N3O8S2+ and a molecular weight of 773.05 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 163462909
• Molecular Formula: C40H58N3O8S2+
• Molecular Weight: 773.05 g/mol
• Exact Mass: 772.37
• IUPAC Name: [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCS)cc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C40H57N3O8S2/c1-6-42(7-2)32-10-13-36-38(29-32)51-39-30-33(43(8-3)9-4)11-14-37(39)40(36)35-15-12-34(28-31(35)5)53(44,45)41-16-17-46-18-19-47-20-21-48-22-23-49-24-25-50-26-27-52/h10-15,28-30,41H,6-9,16-27H2,1-5H3/p+1
• InChIKey: AJDYZYNUFFKKIQ-UHFFFAOYSA-O
• XLogP: 5.46
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.05
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 163462909) is [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCS)cc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The InChIKey is AJDYZYNUFFKKIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H57N3O8S2/c1-6-42(7-2)32-10-13-36-38(29-32)51-39-30-33(43(8-3)9-4)11-14-37(39)40(36)35-15-12-34(28-31(35)5)53(44,45)41-16-17-46-18-19-47-20-21-48-22-23-49-24-25-50-26-27-52/h10-15,28-30,41H,6-9,16-27H2,1-5H3/p+1.

What are the key properties of [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

[6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 773.05 g/mol, XLogP of 5.46, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 163462909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).