(4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium

C41H39ClN3O3S+ — CID 121371922

About (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium

(4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium (PubChem CID 121371922) has the molecular formula C41H39ClN3O3S+ and a molecular weight of 689.30 g/mol. Its IUPAC name is (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium.

Molecular Properties

• Compound Name: (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium
• PubChem CID: 121371922
• Molecular Formula: C41H39ClN3O3S+
• Molecular Weight: 689.30 g/mol
• Exact Mass: 688.24
• IUPAC Name: (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium
• SMILES: CCN(c1ccc2c(-c3ccccc3S(=O)(=O)CC#N)c3cc/c(=[N+](/CC)c4c(C)cc(Cl)cc4C)cc-3oc2c1)c1c(C)cccc1C
• InChI: InChI=1S/C41H39ClN3O3S/c1-7-44(40-26(3)12-11-13-27(40)4)31-16-18-33-36(24-31)48-37-25-32(45(8-2)41-28(5)22-30(42)23-29(41)6)17-19-34(37)39(33)35-14-9-10-15-38(35)49(46,47)21-20-43/h9-19,22-25H,7-8,21H2,1-6H3/q+1
• InChIKey: UTLICTDDGXJNPL-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 77.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.30
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium?

The IUPAC name of (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium (CID 121371922) is (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium.

What is the SMILES notation for (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium?

The canonical SMILES for (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium is CCN(c1ccc2c(-c3ccccc3S(=O)(=O)CC#N)c3cc/c(=[N+](/CC)c4c(C)cc(Cl)cc4C)cc-3oc2c1)c1c(C)cccc1C.

What is the InChIKey of (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium?

The InChIKey is UTLICTDDGXJNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN3O3S/c1-7-44(40-26(3)12-11-13-27(40)4)31-16-18-33-36(24-31)48-37-25-32(45(8-2)41-28(5)22-30(42)23-29(41)6)17-19-34(37)39(33)35-14-9-10-15-38(35)49(46,47)21-20-43/h9-19,22-25H,7-8,21H2,1-6H3/q+1.

What are the key properties of (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium?

(4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium has a molecular weight of 689.30 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 121371922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).