About 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate
10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate (PubChem CID 173239809) has the molecular formula C27H17ClF3NO7S
and a molecular weight of 591.95 g/mol. Its IUPAC name is 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate |
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| PubChem CID | 173239809 |
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| Molecular Formula | C27H17ClF3NO7S |
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| Molecular Weight | 591.95 g/mol |
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| Exact Mass | 591.04 |
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| IUPAC Name | 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate |
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| SMILES | O=C(O)C[n+]1c2ccccc2c(C(=O)O)c2c(-c3c(Cl)ccc4ccccc34)cccc21.O=S(=O)([O-])C(F)(F)F |
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| InChI | InChI=1S/C26H16ClNO4.CHF3O3S/c27-19-13-12-15-6-1-2-7-16(15)23(19)18-9-5-11-21-24(18)25(26(31)32)17-8-3-4-10-20(17)28(21)14-22(29)30;2-1(3,4)8(5,6)7/h1-13H,14H2,(H-,29,30,31,32);(H,5,6,7) |
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| InChIKey | GPXRNOTVQOTLMV-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 135.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 591.95 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate?
The IUPAC name of 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate (CID 173239809) is 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate.
What is the SMILES notation for 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate?
The canonical SMILES for 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate is O=C(O)C[n+]1c2ccccc2c(C(=O)O)c2c(-c3c(Cl)ccc4ccccc34)cccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate?
The InChIKey is GPXRNOTVQOTLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClNO4.CHF3O3S/c27-19-13-12-15-6-1-2-7-16(15)23(19)18-9-5-11-21-24(18)25(26(31)32)17-8-3-4-10-20(17)28(21)14-22(29)30;2-1(3,4)8(5,6)7/h1-13H,14H2,(H-,29,30,31,32);(H,5,6,7).
What are the key properties of 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate?
10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate has a molecular weight of 591.95 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate is sourced from PubChem (CID 173239809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).