2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride

C29H31ClFN3O2S2 — CID 88672363

About 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride

2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride (PubChem CID 88672363) has the molecular formula C29H31ClFN3O2S2 and a molecular weight of 572.17 g/mol. Its IUPAC name is 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride.

Molecular Properties

• Compound Name: 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
• PubChem CID: 88672363
• Molecular Formula: C29H31ClFN3O2S2
• Molecular Weight: 572.17 g/mol
• Exact Mass: 571.15
• IUPAC Name: 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
• SMILES: COc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSCc2ccc(F)cc2)c1C.[Cl-]
• InChI: InChI=1S/C29H31FN3O2S2.ClH/c1-17-24(16-37-36-15-18-7-9-19(30)10-8-18)33(12-11-25(17)35-6)27-31-22-13-20-21(14-23(22)32-27)29(4,5)26(34)28(20,2)3;/h7-14H,15-16H2,1-6H3,(H,31,32);1H/q+1;/p-1
• InChIKey: JDKDQWIDWXINBK-UHFFFAOYSA-M
• XLogP: 3.52
• TPSA: 58.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.17
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?

The IUPAC name of 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride (CID 88672363) is 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride.

What is the SMILES notation for 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?

The canonical SMILES for 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride is COc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSCc2ccc(F)cc2)c1C.[Cl-].

What is the InChIKey of 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?

The InChIKey is JDKDQWIDWXINBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31FN3O2S2.ClH/c1-17-24(16-37-36-15-18-7-9-19(30)10-8-18)33(12-11-25(17)35-6)27-31-22-13-20-21(14-23(22)32-27)29(4,5)26(34)28(20,2)3;/h7-14H,15-16H2,1-6H3,(H,31,32);1H/q+1;/p-1.

What are the key properties of 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?

2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride has a molecular weight of 572.17 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride is sourced from PubChem (CID 88672363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).