About 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide
7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide (PubChem CID 87795994) has the molecular formula C31H35IN2O
and a molecular weight of 578.54 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide.
Molecular Properties
| Compound Name | 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide |
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| PubChem CID | 87795994 |
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| Molecular Formula | C31H35IN2O |
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| Molecular Weight | 578.54 g/mol |
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| Exact Mass | 578.18 |
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| IUPAC Name | 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide |
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| SMILES | Cc1ccc(-c2ccc3c(c2)C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)=CCC3)cc1.[I-] |
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| InChI | InChI=1S/C31H34N2O.HI/c1-23-9-13-25(14-10-23)27-16-15-26-7-6-8-29(30(26)21-27)31(34)32-28-17-11-24(12-18-28)22-33(2)19-4-3-5-20-33;/h8-18,21H,3-7,19-20,22H2,1-2H3;1H |
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| InChIKey | JHFIBNCDWWRHMI-UHFFFAOYSA-N |
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| XLogP | 3.76 |
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| TPSA | 29.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.54 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
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-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide?
The IUPAC name of 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide (CID 87795994) is 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide.
What is the SMILES notation for 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide?
The canonical SMILES for 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide is Cc1ccc(-c2ccc3c(c2)C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)=CCC3)cc1.[I-].
What is the InChIKey of 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide?
The InChIKey is JHFIBNCDWWRHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O.HI/c1-23-9-13-25(14-10-23)27-16-15-26-7-6-8-29(30(26)21-27)31(34)32-28-17-11-24(12-18-28)22-33(2)19-4-3-5-20-33;/h8-18,21H,3-7,19-20,22H2,1-2H3;1H.
What are the key properties of 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide?
7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide has a molecular weight of 578.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide is sourced from PubChem (CID 87795994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).