(4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium

C26H27Cl2N2O5S2+ — CID 88692704

About (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium

(4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium (PubChem CID 88692704) has the molecular formula C26H27Cl2N2O5S2+ and a molecular weight of 582.55 g/mol. Its IUPAC name is (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium.

Molecular Properties

• Compound Name: (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
• PubChem CID: 88692704
• Molecular Formula: C26H27Cl2N2O5S2+
• Molecular Weight: 582.55 g/mol
• Exact Mass: 581.07
• IUPAC Name: (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
• SMILES: O=C1CCc2cc(OCCCC=[N+](OS)C3=CCC(Cl)(S(=O)(=O)Cc4ccccc4)C(Cl)=C3)ccc2N1
• InChI: InChI=1S/C26H26Cl2N2O5S2/c27-24-17-21(12-13-26(24,28)37(32,33)18-19-6-2-1-3-7-19)30(35-36)14-4-5-15-34-22-9-10-23-20(16-22)8-11-25(31)29-23/h1-3,6-7,9-10,12,14,16-17H,4-5,8,11,13,15,18H2,(H-,29,31,36)/p+1
• InChIKey: JLKDKZPFVKHKGI-UHFFFAOYSA-O
• XLogP: 5.55
• TPSA: 84.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium?

The IUPAC name of (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium (CID 88692704) is (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium.

What is the SMILES notation for (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium?

The canonical SMILES for (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium is O=C1CCc2cc(OCCCC=[N+](OS)C3=CCC(Cl)(S(=O)(=O)Cc4ccccc4)C(Cl)=C3)ccc2N1.

What is the InChIKey of (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium?

The InChIKey is JLKDKZPFVKHKGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26Cl2N2O5S2/c27-24-17-21(12-13-26(24,28)37(32,33)18-19-6-2-1-3-7-19)30(35-36)14-4-5-15-34-22-9-10-23-20(16-22)8-11-25(31)29-23/h1-3,6-7,9-10,12,14,16-17H,4-5,8,11,13,15,18H2,(H-,29,31,36)/p+1.

What are the key properties of (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium?

(4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium has a molecular weight of 582.55 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium is sourced from PubChem (CID 88692704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).