About [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid
[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid (PubChem CID 67431478) has the molecular formula C26H36N4O4
and a molecular weight of 468.60 g/mol. Its IUPAC name is [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid.
Molecular Properties
| Compound Name | [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid |
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| PubChem CID | 67431478 |
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| Molecular Formula | C26H36N4O4 |
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| Molecular Weight | 468.60 g/mol |
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| Exact Mass | 468.27 |
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| IUPAC Name | [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid |
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| SMILES | CCc1nc2c[n+]([O-])c3ccccc3c2n1CCCCC1(C(C)(C)C)CC(NC(=O)O)CCO1 |
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| InChI | InChI=1S/C26H36N4O4/c1-5-22-28-20-17-30(33)21-11-7-6-10-19(21)23(20)29(22)14-9-8-13-26(25(2,3)4)16-18(12-15-34-26)27-24(31)32/h6-7,10-11,17-18,27H,5,8-9,12-16H2,1-4H3,(H,31,32) |
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| InChIKey | CCVIYYSJBSJWKL-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 103.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.60 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid?
The IUPAC name of [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid (CID 67431478) is [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid is CCc1nc2c[n+]([O-])c3ccccc3c2n1CCCCC1(C(C)(C)C)CC(NC(=O)O)CCO1.
What is the InChIKey of [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid?
The InChIKey is CCVIYYSJBSJWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-5-22-28-20-17-30(33)21-11-7-6-10-19(21)23(20)29(22)14-9-8-13-26(25(2,3)4)16-18(12-15-34-26)27-24(31)32/h6-7,10-11,17-18,27H,5,8-9,12-16H2,1-4H3,(H,31,32).
What are the key properties of [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid?
[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid has a molecular weight of 468.60 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 67431478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).