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 |
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| PubChem CID | 134155122 |
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| Molecular Formula | C33H33ClN4O3 |
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| Molecular Weight | 569.11 g/mol |
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| Exact Mass | 568.22 |
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| IUPAC Name | 2-[[2-[2-(2-methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride |
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| SMILES | COCCOCCOCc1n(Cc2ccc3ccccc3n2)c2ccccc2[n+]1Cc1ccc2ccccc2n1.[Cl-] |
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| 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 |
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| InChIKey | YRIYQEJHZVFYDJ-UHFFFAOYSA-M |
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| XLogP | 2.31 |
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| TPSA | 62.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).