About [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium
[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium (PubChem CID 177435303) has the molecular formula C45H45N2O6+
and a molecular weight of 709.86 g/mol. Its IUPAC name is [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium.
Molecular Properties
| Compound Name | [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium |
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| PubChem CID | 177435303 |
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| Molecular Formula | C45H45N2O6+ |
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| Molecular Weight | 709.86 g/mol |
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| Exact Mass | 709.33 |
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| IUPAC Name | [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium |
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| SMILES | CCN(CC)c1ccc2c(c1)OC1=Cc3oc4cc(=[N+](CC)CC)ccc-4c(-c4ccccc4C(=O)OC)c3C(C)C1=C2c1ccccc1C(=O)OC |
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| InChI | InChI=1S/C45H45N2O6/c1-8-46(9-2)28-20-22-34-36(24-28)52-38-26-39-41(27(5)40(38)42(34)30-16-12-14-18-32(30)44(48)50-6)43(31-17-13-15-19-33(31)45(49)51-7)35-23-21-29(25-37(35)53-39)47(10-3)11-4/h12-27H,8-11H2,1-7H3/q+1 |
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| InChIKey | JUNQEGPIIWCZSP-UHFFFAOYSA-N |
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| XLogP | 8.64 |
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| TPSA | 81.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 709.86 |
| LogP ≤ 5 | 8.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium (CID 177435303) is [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(c1)OC1=Cc3oc4cc(=[N+](CC)CC)ccc-4c(-c4ccccc4C(=O)OC)c3C(C)C1=C2c1ccccc1C(=O)OC.
What is the InChIKey of [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium?
The InChIKey is JUNQEGPIIWCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N2O6/c1-8-46(9-2)28-20-22-34-36(24-28)52-38-26-39-41(27(5)40(38)42(34)30-16-12-14-18-32(30)44(48)50-6)43(31-17-13-15-19-33(31)45(49)51-7)35-23-21-29(25-37(35)53-39)47(10-3)11-4/h12-27H,8-11H2,1-7H3/q+1.
What are the key properties of [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium?
[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium has a molecular weight of 709.86 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 177435303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).