About 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane
3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane (PubChem CID 172981080) has the molecular formula C28H34N4O3
and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane.
Molecular Properties
| Compound Name | 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane |
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| PubChem CID | 172981080 |
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| Molecular Formula | C28H34N4O3 |
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| Molecular Weight | 474.61 g/mol |
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| Exact Mass | 474.26 |
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| IUPAC Name | 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane |
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| SMILES | C.Cc1ccc2/c(=N/OCCC(=O)O)c3ccccc3n(CCCNCc3ccccn3)c2c1C |
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| InChI | InChI=1S/C27H30N4O3.CH4/c1-19-11-12-23-26(30-34-17-13-25(32)33)22-9-3-4-10-24(22)31(27(23)20(19)2)16-7-14-28-18-21-8-5-6-15-29-21;/h3-6,8-12,15,28H,7,13-14,16-18H2,1-2H3,(H,32,33);1H4/b30-26+; |
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| InChIKey | JDOTUXDRFYDJDR-REAKUJNMSA-N |
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| XLogP | 4.93 |
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| TPSA | 88.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.61 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane?
The IUPAC name of 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane (CID 172981080) is 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane.
What is the SMILES notation for 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane?
The canonical SMILES for 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane is C.Cc1ccc2/c(=N/OCCC(=O)O)c3ccccc3n(CCCNCc3ccccn3)c2c1C.
What is the InChIKey of 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane?
The InChIKey is JDOTUXDRFYDJDR-REAKUJNMSA-N. The full InChI is InChI=1S/C27H30N4O3.CH4/c1-19-11-12-23-26(30-34-17-13-25(32)33)22-9-3-4-10-24(22)31(27(23)20(19)2)16-7-14-28-18-21-8-5-6-15-29-21;/h3-6,8-12,15,28H,7,13-14,16-18H2,1-2H3,(H,32,33);1H4/b30-26+;.
What are the key properties of 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane?
3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane has a molecular weight of 474.61 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane is sourced from PubChem (CID 172981080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).