About 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid
7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid (PubChem CID 18645577) has the molecular formula C29H27N5O6
and a molecular weight of 541.56 g/mol. Its IUPAC name is 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid.
Molecular Properties
| Compound Name | 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid |
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| PubChem CID | 18645577 |
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| Molecular Formula | C29H27N5O6 |
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| Molecular Weight | 541.56 g/mol |
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| Exact Mass | 541.20 |
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| IUPAC Name | 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid |
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| SMILES | CCOc1ccc2nc3cc(N)ccc3c(N(c3ccccc3)c3ccc([N+](=O)[O-])cn3)c2c1.C[C@H](O)C(=O)O |
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| InChI | InChI=1S/C26H21N5O3.C3H6O3/c1-2-34-20-10-12-23-22(15-20)26(21-11-8-17(27)14-24(21)29-23)30(18-6-4-3-5-7-18)25-13-9-19(16-28-25)31(32)33;1-2(4)3(5)6/h3-16H,2,27H2,1H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1 |
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| InChIKey | YNSCMNMMOXDUGZ-WNQIDUERSA-N |
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| XLogP | 5.59 |
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| TPSA | 164.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.56 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid?
The IUPAC name of 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid (CID 18645577) is 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid.
What is the SMILES notation for 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid?
The canonical SMILES for 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid is CCOc1ccc2nc3cc(N)ccc3c(N(c3ccccc3)c3ccc([N+](=O)[O-])cn3)c2c1.C[C@H](O)C(=O)O.
What is the InChIKey of 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid?
The InChIKey is YNSCMNMMOXDUGZ-WNQIDUERSA-N. The full InChI is InChI=1S/C26H21N5O3.C3H6O3/c1-2-34-20-10-12-23-22(15-20)26(21-11-8-17(27)14-24(21)29-23)30(18-6-4-3-5-7-18)25-13-9-19(16-28-25)31(32)33;1-2(4)3(5)6/h3-16H,2,27H2,1H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid?
7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid has a molecular weight of 541.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-9-N-(5-nitro-2-pyridinyl)-9-N-phenylacridine-3,9-diamine;(2S)-2-hydroxypropanoic acid is sourced from PubChem (CID 18645577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).