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

C29H31ClN4O4S2 — CID 21296016

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

2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride (PubChem CID 21296016) has the molecular formula C29H31ClN4O4S2 and a molecular weight of 599.18 g/mol. Its IUPAC name is 2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]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-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
• PubChem CID: 21296016
• Molecular Formula: C29H31ClN4O4S2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.15
• IUPAC Name: 2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-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(CSSCc2cccc([N+](=O)[O-])c2)c1C.[Cl-]
• InChI: InChI=1S/C29H31N4O4S2.ClH/c1-17-24(16-39-38-15-18-8-7-9-19(12-18)33(35)36)32(11-10-25(17)37-6)27-30-22-13-20-21(14-23(22)31-27)29(4,5)26(34)28(20,2)3;/h7-14H,15-16H2,1-6H3,(H,30,31);1H/q+1;/p-1
• InChIKey: MQJHOCCRYURKKB-UHFFFAOYSA-M
• XLogP: 3.29
• TPSA: 102.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]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-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride (CID 21296016) is 2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]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-[[(3-nitrophenyl)methyldisulfanyl]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-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-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(CSSCc2cccc([N+](=O)[O-])c2)c1C.[Cl-].

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

The InChIKey is MQJHOCCRYURKKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N4O4S2.ClH/c1-17-24(16-39-38-15-18-8-7-9-19(12-18)33(35)36)32(11-10-25(17)37-6)27-30-22-13-20-21(14-23(22)31-27)29(4,5)26(34)28(20,2)3;/h7-14H,15-16H2,1-6H3,(H,30,31);1H/q+1;/p-1.

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

2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride has a molecular weight of 599.18 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride is sourced from PubChem (CID 21296016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).