A1EHX
[9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
| Created: | 2024-12-13 |
| Last modified: | 2025-01-22 |
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Chemical Details | |
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| Formal Charge | 1 |
| Atom Count | 96 |
| Chiral Atom Count | 0 |
| Bond Count | 101 |
| Aromatic Bond Count | 24 |
Chemical Component Summary | |
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| Name | [9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| Systematic Name (OpenEye OEToolkits) | [9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
| Formula | C40 H42 N7 O7 |
| Molecular Weight | 732.804 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c3ccc(C(O)=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOc5c(cc(cc5OC)Cc6cnc(nc6N)N)OC |
| Canonical SMILES | CACTVS | 3.385 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c3ccc(C(O)=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOc5c(cc(cc5OC)Cc6cnc(nc6N)N)OC |
| InChI | InChI | 1.06 | InChI=1S/C40H41N7O7/c1-46(2)25-8-11-28-31(19-25)54-32-20-26(47(3)4)9-12-29(32)35(28)30-18-23(7-10-27(30)39(49)50)38(48)43-13-14-53-36-33(51-5)16-22(17-34(36)52-6)15-24-21-44-40(42)45-37(24)41/h7-12,16-21H,13-15H2,1-6H3,(H5-,41,42,43,44,45,48,49,50)/p+1 |
| InChIKey | InChI | 1.06 | JYRINKWAGFHPTL-UHFFFAOYSA-O |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 172643408 |
