[9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium

C57H60N3O3S3+ — CID 154627139

About [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium

[9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium (PubChem CID 154627139) has the molecular formula C57H60N3O3S3+ and a molecular weight of 931.33 g/mol. Its IUPAC name is [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium.

Molecular Properties

• Compound Name: [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium
• PubChem CID: 154627139
• Molecular Formula: C57H60N3O3S3+
• Molecular Weight: 931.33 g/mol
• Exact Mass: 930.38
• IUPAC Name: [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium
• SMILES: CCCCC(CC)CNS(=O)(=O)c1ccccc1-c1c2cc/c(=[N+](/CCSc3ccccc3)c3ccccc3C)cc-2oc2cc(N(CCSc3ccccc3)c3ccccc3C)ccc12
• InChI: InChI=1S/C57H60N3O3S3/c1-5-7-22-44(6-2)41-58-66(61,62)56-30-19-16-27-51(56)57-49-33-31-45(59(52-28-17-14-20-42(52)3)35-37-64-47-23-10-8-11-24-47)39-54(49)63-55-40-46(32-34-50(55)57)60(53-29-18-15-21-43(53)4)36-38-65-48-25-12-9-13-26-48/h8-21,23-34,39-40,44,58H,5-7,22,35-38,41H2,1-4H3/q+1
• InChIKey: KORYQGGDAUOQBZ-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 65.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.33
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium?

The IUPAC name of [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium (CID 154627139) is [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium.

What is the SMILES notation for [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium?

The canonical SMILES for [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium is CCCCC(CC)CNS(=O)(=O)c1ccccc1-c1c2cc/c(=[N+](/CCSc3ccccc3)c3ccccc3C)cc-2oc2cc(N(CCSc3ccccc3)c3ccccc3C)ccc12.

What is the InChIKey of [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium?

The InChIKey is KORYQGGDAUOQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N3O3S3/c1-5-7-22-44(6-2)41-58-66(61,62)56-30-19-16-27-51(56)57-49-33-31-45(59(52-28-17-14-20-42(52)3)35-37-64-47-23-10-8-11-24-47)39-54(49)63-55-40-46(32-34-50(55)57)60(53-29-18-15-21-43(53)4)36-38-65-48-25-12-9-13-26-48/h8-21,23-34,39-40,44,58H,5-7,22,35-38,41H2,1-4H3/q+1.

What are the key properties of [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium?

[9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium has a molecular weight of 931.33 g/mol, XLogP of 14.14, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium is sourced from PubChem (CID 154627139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).