About bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium
bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium (PubChem CID 131697924) has the molecular formula C48H40N2O8
and a molecular weight of 772.85 g/mol. Its IUPAC name is bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium.
Molecular Properties
| Compound Name | bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium |
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| PubChem CID | 131697924 |
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| Molecular Formula | C48H40N2O8 |
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| Molecular Weight | 772.85 g/mol |
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| Exact Mass | 772.28 |
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| IUPAC Name | bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium |
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| SMILES | CCOC(=O)c1ccc(C(=O)[O-])cc1.CCOC(=O)c1ccc(C(=O)[O-])cc1.C[n+]1c2ccccc2c(-c2c3ccccc3[n+](C)c3ccccc23)c2ccccc21 |
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| InChI | InChI=1S/C28H22N2.2C10H10O4/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28;2*1-2-14-10(13)8-5-3-7(4-6-8)9(11)12/h3-18H,1-2H3;2*3-6H,2H2,1H3,(H,11,12)/q+2;;/p-2 |
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| InChIKey | BPKQBHQDTWKKAB-UHFFFAOYSA-L |
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| XLogP | 6.07 |
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| TPSA | 140.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 772.85 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium?
The IUPAC name of bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium (CID 131697924) is bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium.
What is the SMILES notation for bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium?
The canonical SMILES for bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium is CCOC(=O)c1ccc(C(=O)[O-])cc1.CCOC(=O)c1ccc(C(=O)[O-])cc1.C[n+]1c2ccccc2c(-c2c3ccccc3[n+](C)c3ccccc23)c2ccccc21.
What is the InChIKey of bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium?
The InChIKey is BPKQBHQDTWKKAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H22N2.2C10H10O4/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28;2*1-2-14-10(13)8-5-3-7(4-6-8)9(11)12/h3-18H,1-2H3;2*3-6H,2H2,1H3,(H,11,12)/q+2;;/p-2.
What are the key properties of bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium?
bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium has a molecular weight of 772.85 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxycarbonylbenzoate);10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium is sourced from PubChem (CID 131697924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).