About [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
[9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 118288647) has the molecular formula C50H66N5O15+
and a molecular weight of 977.10 g/mol. Its IUPAC name is [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
Molecular Properties
| Compound Name | [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium |
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| PubChem CID | 118288647 |
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| Molecular Formula | C50H66N5O15+ |
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| Molecular Weight | 977.10 g/mol |
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| Exact Mass | 976.45 |
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| IUPAC Name | [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium |
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| SMILES | CCN(CCCC(=O)NCCCCC(C(=O)OCOC(C)=O)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1C |
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| InChI | InChI=1S/C50H65N5O15/c1-11-54(42-26-43(63-10)40(23-32(42)2)49-38-19-17-36(52(6)7)24-44(38)70-45-25-37(53(8)9)18-20-39(45)49)22-14-16-46(59)51-21-13-12-15-41(50(62)69-31-66-35(5)58)55(27-47(60)67-29-64-33(3)56)28-48(61)68-30-65-34(4)57/h17-20,23-26,41H,11-16,21-22,27-31H2,1-10H3/p+1 |
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| InChIKey | OHUJUOVTRPWWSB-UHFFFAOYSA-O |
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| XLogP | 4.37 |
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| TPSA | 222.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 977.10 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 118288647) is [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CCN(CCCC(=O)NCCCCC(C(=O)OCOC(C)=O)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1C.
What is the InChIKey of [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is OHUJUOVTRPWWSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H65N5O15/c1-11-54(42-26-43(63-10)40(23-32(42)2)49-38-19-17-36(52(6)7)24-44(38)70-45-25-37(53(8)9)18-20-39(45)49)22-14-16-46(59)51-21-13-12-15-41(50(62)69-31-66-35(5)58)55(27-47(60)67-29-64-33(3)56)28-48(61)68-30-65-34(4)57/h17-20,23-26,41H,11-16,21-22,27-31H2,1-10H3/p+1.
What are the key properties of [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 977.10 g/mol, XLogP of 4.37, 26 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 118288647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).