About 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide (PubChem CID 10629156) has the molecular formula C32H42I2N4O4
and a molecular weight of 800.52 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide.
Molecular Properties
| Compound Name | 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide |
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| PubChem CID | 10629156 |
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| Molecular Formula | C32H42I2N4O4 |
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| Molecular Weight | 800.52 g/mol |
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| Exact Mass | 800.13 |
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| IUPAC Name | 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide |
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| SMILES | C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCCC4)cccc2C3=O)CCCCC1.[I-].[I-] |
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| InChI | InChI=1S/C32H40N4O4.2HI/c1-35(17-5-3-6-18-35)21-15-27(37)33-25-13-9-11-23-29(25)32(40)30-24(31(23)39)12-10-14-26(30)34-28(38)16-22-36(2)19-7-4-8-20-36;;/h9-14H,3-8,15-22H2,1-2H3;2*1H |
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| InChIKey | CVURJXOCYKLERG-UHFFFAOYSA-N |
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| XLogP | -1.61 |
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| TPSA | 92.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 800.52 |
| LogP ≤ 5 | -1.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide (CID 10629156) is 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide is C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCCC4)cccc2C3=O)CCCCC1.[I-].[I-].
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
The InChIKey is CVURJXOCYKLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4.2HI/c1-35(17-5-3-6-18-35)21-15-27(37)33-25-13-9-11-23-29(25)32(40)30-24(31(23)39)12-10-14-26(30)34-28(38)16-22-36(2)19-7-4-8-20-36;;/h9-14H,3-8,15-22H2,1-2H3;2*1H.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide?
3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide has a molecular weight of 800.52 g/mol, XLogP of -1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)-N-[8-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide is sourced from PubChem (CID 10629156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).