About [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium
[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium (PubChem CID 59761593) has the molecular formula C34H34N3O2Y-
and a molecular weight of 605.57 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium.
Molecular Properties
| Compound Name | [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium |
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| PubChem CID | 59761593 |
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| Molecular Formula | C34H34N3O2Y- |
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| Molecular Weight | 605.57 g/mol |
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| Exact Mass | 605.17 |
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| IUPAC Name | [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium |
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| SMILES | [CH2-]CN(CCC)c1ccc(CC(=O)OCc2cc(C)cc(Nc3c4ccccc4nc4ccccc34)c2)cc1.[Y] |
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| InChI | InChI=1S/C34H34N3O2.Y/c1-4-18-37(5-2)28-16-14-25(15-17-28)22-33(38)39-23-26-19-24(3)20-27(21-26)35-34-29-10-6-8-12-31(29)36-32-13-9-7-11-30(32)34;/h6-17,19-21H,2,4-5,18,22-23H2,1,3H3,(H,35,36);/q-1; |
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| InChIKey | ZLBALPBAONTWHC-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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| TPSA | 54.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 605.57 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium?
The IUPAC name of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium (CID 59761593) is [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium?
The canonical SMILES for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium is [CH2-]CN(CCC)c1ccc(CC(=O)OCc2cc(C)cc(Nc3c4ccccc4nc4ccccc34)c2)cc1.[Y].
What is the InChIKey of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium?
The InChIKey is ZLBALPBAONTWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N3O2.Y/c1-4-18-37(5-2)28-16-14-25(15-17-28)22-33(38)39-23-26-19-24(3)20-27(21-26)35-34-29-10-6-8-12-31(29)36-32-13-9-7-11-30(32)34;/h6-17,19-21H,2,4-5,18,22-23H2,1,3H3,(H,35,36);/q-1;.
What are the key properties of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium?
[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium has a molecular weight of 605.57 g/mol, XLogP of 7.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium is sourced from PubChem (CID 59761593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).