2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride

C₃₃H₃₃ClN₄O₃ — CID 134155122

About 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride

2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride (PubChem CID 134155122) has the molecular formula C₃₃H₃₃ClN₄O₃ and a molecular weight of 569.11 g/mol. Its IUPAC name is 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride.

Molecular Properties

• Compound Name: 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride
• PubChem CID: 134155122
• Molecular Formula: C₃₃H₃₃ClN₄O₃
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride
• SMILES: COCCOCCOCc1n(Cc2ccc3ccccc3n2)c2ccccc2[n+]1Cc1ccc2ccccc2n1.[Cl-]
• InChI: InChI=1S/C33H33N4O3.ClH/c1-38-18-19-39-20-21-40-24-33-36(22-27-16-14-25-8-2-4-10-29(25)34-27)31-12-6-7-13-32(31)37(33)23-28-17-15-26-9-3-5-11-30(26)35-28;/h2-17H,18-24H2,1H3;1H/q+1;/p-1
• InChIKey: YRIYQEJHZVFYDJ-UHFFFAOYSA-M
• XLogP: 2.31
• TPSA: 62.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride?

The IUPAC name of 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride (CID 134155122) is 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride.

What is the SMILES notation for 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride?

The canonical SMILES for 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride is COCCOCCOCc1n(Cc2ccc3ccccc3n2)c2ccccc2[n+]1Cc1ccc2ccccc2n1.[Cl-].

What is the InChIKey of 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride?

The InChIKey is YRIYQEJHZVFYDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33N4O3.ClH/c1-38-18-19-39-20-21-40-24-33-36(22-27-16-14-25-8-2-4-10-29(25)34-27)31-12-6-7-13-32(31)37(33)23-28-17-15-26-9-3-5-11-30(26)35-28;/h2-17H,18-24H2,1H3;1H/q+1;/p-1.

What are the key properties of 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride?

2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride has a molecular weight of 569.11 g/mol, XLogP of 2.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride is sourced from PubChem (CID 134155122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134155122 — identifiers, structure, computed properties (public domain)

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