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

C28H33Cl3N4O2S2 — CID 21295890

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

2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride (PubChem CID 21295890) has the molecular formula C28H33Cl3N4O2S2 and a molecular weight of 628.09 g/mol. Its IUPAC name is 2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride.

Molecular Properties

• Compound Name: 2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride
• PubChem CID: 21295890
• Molecular Formula: C28H33Cl3N4O2S2
• Molecular Weight: 628.09 g/mol
• Exact Mass: 626.11
• IUPAC Name: 2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride
• SMILES: COc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSc2ccccc2N)c1C.Cl.Cl.[Cl-]
• InChI: InChI=1S/C28H31N4O2S2.3ClH/c1-16-22(15-35-36-24-10-8-7-9-19(24)29)32(12-11-23(16)34-6)26-30-20-13-17-18(14-21(20)31-26)28(4,5)25(33)27(17,2)3;;;/h7-14H,15,29H2,1-6H3,(H,30,31);3*1H/q+1;;;/p-1
• InChIKey: UUVHAOJBYHSRMA-UHFFFAOYSA-M
• XLogP: 3.66
• TPSA: 84.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.09
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride?

The IUPAC name of 2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride (CID 21295890) is 2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride.

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

The canonical SMILES for 2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride is COc1cc[n+](-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c(CSSc2ccccc2N)c1C.Cl.Cl.[Cl-].

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

The InChIKey is UUVHAOJBYHSRMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31N4O2S2.3ClH/c1-16-22(15-35-36-24-10-8-7-9-19(24)29)32(12-11-23(16)34-6)26-30-20-13-17-18(14-21(20)31-26)28(4,5)25(33)27(17,2)3;;;/h7-14H,15,29H2,1-6H3,(H,30,31);3*1H/q+1;;;/p-1.

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

2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride has a molecular weight of 628.09 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride is sourced from PubChem (CID 21295890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).