[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

C43H46N3O5S+ — CID 140711201

About [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (PubChem CID 140711201) has the molecular formula C43H46N3O5S+ and a molecular weight of 716.92 g/mol. Its IUPAC name is [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.

Molecular Properties

• Compound Name: [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
• PubChem CID: 140711201
• Molecular Formula: C43H46N3O5S+
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.32
• IUPAC Name: [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
• SMILES: CCC(C)(C)C(=O)OCCNS(=O)(=O)c1ccccc1-c1c2cc/c(=[NH+]\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12
• InChI: InChI=1S/C43H45N3O5S/c1-8-43(6,7)42(47)50-24-23-44-52(48,49)38-18-10-9-17-35(38)39-33-21-19-31(45-40-27(2)13-11-14-28(40)3)25-36(33)51-37-26-32(20-22-34(37)39)46-41-29(4)15-12-16-30(41)5/h9-22,25-26,44-45H,8,23-24H2,1-7H3/p+1/b46-32+
• InChIKey: PNYPPELNGFPURZ-LGDHCNBZSA-O
• XLogP: 7.75
• TPSA: 111.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?

The IUPAC name of [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (CID 140711201) is [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.

What is the SMILES notation for [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?

The canonical SMILES for [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is CCC(C)(C)C(=O)OCCNS(=O)(=O)c1ccccc1-c1c2cc/c(=[NH+]\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12.

What is the InChIKey of [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?

The InChIKey is PNYPPELNGFPURZ-LGDHCNBZSA-O. The full InChI is InChI=1S/C43H45N3O5S/c1-8-43(6,7)42(47)50-24-23-44-52(48,49)38-18-10-9-17-35(38)39-33-21-19-31(45-40-27(2)13-11-14-28(40)3)25-36(33)51-37-26-32(20-22-34(37)39)46-41-29(4)15-12-16-30(41)5/h9-22,25-26,44-45H,8,23-24H2,1-7H3/p+1/b46-32+.

What are the key properties of [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?

[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium has a molecular weight of 716.92 g/mol, XLogP of 7.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is sourced from PubChem (CID 140711201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).