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

C27H36ClN3O2S2 — CID 21295917

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

2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride (PubChem CID 21295917) has the molecular formula C27H36ClN3O2S2 and a molecular weight of 534.19 g/mol. Its IUPAC name is 2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride.

Molecular Properties

• Compound Name: 2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
• PubChem CID: 21295917
• Molecular Formula: C27H36ClN3O2S2
• Molecular Weight: 534.19 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
• SMILES: CCCCCSSCc1c(C)c(OC)cc[n+]1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)C3(C)C.[Cl-]
• InChI: InChI=1S/C27H36N3O2S2.ClH/c1-8-9-10-13-33-34-16-22-17(2)23(32-7)11-12-30(22)25-28-20-14-18-19(15-21(20)29-25)27(5,6)24(31)26(18,3)4;/h11-12,14-15H,8-10,13,16H2,1-7H3,(H,28,29);1H/q+1;/p-1
• InChIKey: NBYRYFMVBYOWNK-UHFFFAOYSA-M
• XLogP: 3.37
• TPSA: 58.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.19
LogP ≤ 5	3.37
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-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride?

The IUPAC name of 2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride (CID 21295917) is 2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride.

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

The canonical SMILES for 2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride is CCCCCSSCc1c(C)c(OC)cc[n+]1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)C3(C)C.[Cl-].

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

The InChIKey is NBYRYFMVBYOWNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N3O2S2.ClH/c1-8-9-10-13-33-34-16-22-17(2)23(32-7)11-12-30(22)25-28-20-14-18-19(15-21(20)29-25)27(5,6)24(31)26(18,3)4;/h11-12,14-15H,8-10,13,16H2,1-7H3,(H,28,29);1H/q+1;/p-1.

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

2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride has a molecular weight of 534.19 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride is sourced from PubChem (CID 21295917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).