About 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide (PubChem CID 10627515) has the molecular formula C32H37IN2O2
and a molecular weight of 608.56 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide.
Molecular Properties
| Compound Name | 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide |
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| PubChem CID | 10627515 |
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| Molecular Formula | C32H37IN2O2 |
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| Molecular Weight | 608.56 g/mol |
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| Exact Mass | 608.19 |
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| IUPAC Name | 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide |
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| SMILES | Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CC[N+]4(C)CCCCC4)cc2)CCO3)cc1.[I-] |
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| InChI | InChI=1S/C32H36N2O2.HI/c1-24-6-10-26(11-7-24)27-12-15-31-29(22-27)23-28(17-21-36-31)32(35)33-30-13-8-25(9-14-30)16-20-34(2)18-4-3-5-19-34;/h6-15,22-23H,3-5,16-21H2,1-2H3;1H |
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| InChIKey | JKZQUVVCGRFKNC-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 38.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 608.56 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide?
The IUPAC name of 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide (CID 10627515) is 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide.
What is the SMILES notation for 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide?
The canonical SMILES for 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CC[N+]4(C)CCCCC4)cc2)CCO3)cc1.[I-].
What is the InChIKey of 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide?
The InChIKey is JKZQUVVCGRFKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2.HI/c1-24-6-10-26(11-7-24)27-12-15-31-29(22-27)23-28(17-21-36-31)32(35)33-30-13-8-25(9-14-30)16-20-34(2)18-4-3-5-19-34;/h6-15,22-23H,3-5,16-21H2,1-2H3;1H.
What are the key properties of 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide?
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide has a molecular weight of 608.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide is sourced from PubChem (CID 10627515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).