About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate (PubChem CID 57400427) has the molecular formula C42H56FN4O7P
and a molecular weight of 778.90 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate.
Molecular Properties
| Compound Name | 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate |
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| PubChem CID | 57400427 |
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| Molecular Formula | C42H56FN4O7P |
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| Molecular Weight | 778.90 g/mol |
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| Exact Mass | 778.39 |
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| IUPAC Name | 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate |
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| SMILES | CCOP(=O)(F)CCCCCCCCCC(=O)NCCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1 |
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| InChI | InChI=1S/C42H56FN4O7P/c1-6-53-55(43,52)26-16-11-9-7-8-10-13-17-39(48)44-24-14-12-15-25-45-41(49)30-18-21-33(36(27-30)42(50)51)40-34-22-19-31(46(2)3)28-37(34)54-38-29-32(47(4)5)20-23-35(38)40/h18-23,27-29H,6-17,24-26H2,1-5H3,(H2-,44,45,48,49,50,51) |
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| InChIKey | FZIJJLXVCAPXNY-UHFFFAOYSA-N |
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| XLogP | 7.00 |
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| TPSA | 144.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 778.90 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate (CID 57400427) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate is CCOP(=O)(F)CCCCCCCCCC(=O)NCCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate?
The InChIKey is FZIJJLXVCAPXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56FN4O7P/c1-6-53-55(43,52)26-16-11-9-7-8-10-13-17-39(48)44-24-14-12-15-25-45-41(49)30-18-21-33(36(27-30)42(50)51)40-34-22-19-31(46(2)3)28-37(34)54-38-29-32(47(4)5)20-23-35(38)40/h18-23,27-29H,6-17,24-26H2,1-5H3,(H2-,44,45,48,49,50,51).
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate has a molecular weight of 778.90 g/mol, XLogP of 7.00, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate is sourced from PubChem (CID 57400427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).