About tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate
tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate (PubChem CID 139062345) has the molecular formula C69H66N14O20
and a molecular weight of 1411.36 g/mol. Its IUPAC name is tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate.
Molecular Properties
| Compound Name | tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate |
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| PubChem CID | 139062345 |
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| Molecular Formula | C69H66N14O20 |
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| Molecular Weight | 1411.36 g/mol |
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| Exact Mass | 1410.46 |
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| IUPAC Name | tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate |
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| SMILES | O.O.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.c1ccc2ncccc2c1.c1ccc2ncccc2c1 |
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| InChI | InChI=1S/3C10H12N2.2C9H7N.3C7H4N2O6.2H2O/c3*11-6-5-8-7-12-10-4-2-1-3-9(8)10;2*1-2-6-9-8(4-1)5-3-7-10-9;3*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h3*1-4,7,12H,5-6,11H2;2*1-7H;3*1-3H,(H,10,11);2*1H2 |
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| InChIKey | ZVGCASZAGIPDPL-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 598.30 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 103 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 1411.36 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate?
The IUPAC name of tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate (CID 139062345) is tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate.
What is the SMILES notation for tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate?
The canonical SMILES for tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate is O.O.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.c1ccc2ncccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate?
The InChIKey is ZVGCASZAGIPDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H12N2.2C9H7N.3C7H4N2O6.2H2O/c3*11-6-5-8-7-12-10-4-2-1-3-9(8)10;2*1-2-6-9-8(4-1)5-3-7-10-9;3*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h3*1-4,7,12H,5-6,11H2;2*1-7H;3*1-3H,(H,10,11);2*1H2.
What are the key properties of tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate?
tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate has a molecular weight of 1411.36 g/mol, XLogP of 5.28, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-dinitrobenzoate);tris(2-(1H-indol-3-yl)ethylazanium);quinoline;dihydrate is sourced from PubChem (CID 139062345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).