About dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide
dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide (PubChem CID 10746690) has the molecular formula C32H37IN2O2S
and a molecular weight of 640.63 g/mol. Its IUPAC name is dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide.
Molecular Properties
| Compound Name | dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide |
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| PubChem CID | 10746690 |
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| Molecular Formula | C32H37IN2O2S |
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| Molecular Weight | 640.63 g/mol |
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| Exact Mass | 640.16 |
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| IUPAC Name | dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide |
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| SMILES | Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCSCC4)cc2)CCO3)cc1.[I-] |
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| InChI | InChI=1S/C32H36N2O2S.HI/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-17-36-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-18-37-19-16-30;/h4-13,20-21,30H,14-19,22H2,1-3H3;1H |
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| InChIKey | UEJHWWWMSWUXEV-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 38.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 640.63 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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 dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide?
The IUPAC name of dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide (CID 10746690) is dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide.
What is the SMILES notation for dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide?
The canonical SMILES for dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCSCC4)cc2)CCO3)cc1.[I-].
What is the InChIKey of dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide?
The InChIKey is UEJHWWWMSWUXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2S.HI/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-17-36-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-18-37-19-16-30;/h4-13,20-21,30H,14-19,22H2,1-3H3;1H.
What are the key properties of dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide?
dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide has a molecular weight of 640.63 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium iodide is sourced from PubChem (CID 10746690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).