About 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium
1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium (PubChem CID 122452423) has the molecular formula C36H44N4O2+2
and a molecular weight of 564.77 g/mol. Its IUPAC name is 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium.
Molecular Properties
| Compound Name | 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium |
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| PubChem CID | 122452423 |
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| Molecular Formula | C36H44N4O2+2 |
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| Molecular Weight | 564.77 g/mol |
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| Exact Mass | 564.35 |
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| IUPAC Name | 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium |
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| SMILES | CC(C)C#Cc1ccc(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C(C)C)cc2OCCCn2cc[n+](C)c2)cc1 |
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| InChI | InChI=1S/C36H44N4O2/c1-29(2)9-10-31-11-13-32(14-12-31)15-16-33-25-36(42-24-8-18-40-22-20-38(6)28-40)34(30(3)4)26-35(33)41-23-7-17-39-21-19-37(5)27-39/h11-14,19-22,25-30H,7-8,17-18,23-24H2,1-6H3/q+2 |
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| InChIKey | SBDDWGKDKXBIAP-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 36.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.77 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium (CID 122452423) is 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium is CC(C)C#Cc1ccc(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C(C)C)cc2OCCCn2cc[n+](C)c2)cc1.
What is the InChIKey of 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium?
The InChIKey is SBDDWGKDKXBIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O2/c1-29(2)9-10-31-11-13-32(14-12-31)15-16-33-25-36(42-24-8-18-40-22-20-38(6)28-40)34(30(3)4)26-35(33)41-23-7-17-39-21-19-37(5)27-39/h11-14,19-22,25-30H,7-8,17-18,23-24H2,1-6H3/q+2.
What are the key properties of 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium?
1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium has a molecular weight of 564.77 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium is sourced from PubChem (CID 122452423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).