About 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide
2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide (PubChem CID 59972123) has the molecular formula C68H55N16O8Ru3+
and a molecular weight of 1527.50 g/mol. Its IUPAC name is 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide.
Molecular Properties
| Compound Name | 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide |
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| PubChem CID | 59972123 |
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| Molecular Formula | C68H55N16O8Ru3+ |
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| Molecular Weight | 1527.50 g/mol |
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| Exact Mass | 1529.15 |
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| IUPAC Name | 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide |
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| SMILES | O=C(O)c1ccnc(-[n+]2ccc(COO)cc2)c1.O=C(O)c1ccnc(-c2cc(COO)ccn2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ru+2].[Ru+2].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccncc1.c1ccncc1 |
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| InChI | InChI=1S/2C12H10N2O4.3C10H8N2.2C5H5N.4CN.3Ru/c15-12(16)10-1-4-13-11(7-10)14-5-2-9(3-6-14)8-18-17;15-12(16)9-2-4-14-11(6-9)10-5-8(7-18-17)1-3-13-10;3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-4-6-5-3-1;4*1-2;;;/h1-7H,8H2,(H-,15,16,17);1-6,17H,7H2,(H,15,16);3*1-8H;2*1-5H;;;;;;;/q;;;;;;;4*-1;;2*+2/p+1 |
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| InChIKey | QABKMANDGHBSRV-UHFFFAOYSA-O |
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| XLogP | 11.85 |
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| TPSA | 374.35 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 95 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1527.50 |
| LogP ≤ 5 | 11.85 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?
The IUPAC name of 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide (CID 59972123) is 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide.
What is the SMILES notation for 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?
The canonical SMILES for 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide is O=C(O)c1ccnc(-[n+]2ccc(COO)cc2)c1.O=C(O)c1ccnc(-c2cc(COO)ccn2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ru+2].[Ru+2].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccncc1.c1ccncc1.
What is the InChIKey of 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?
The InChIKey is QABKMANDGHBSRV-UHFFFAOYSA-O. The full InChI is InChI=1S/2C12H10N2O4.3C10H8N2.2C5H5N.4CN.3Ru/c15-12(16)10-1-4-13-11(7-10)14-5-2-9(3-6-14)8-18-17;15-12(16)9-2-4-14-11(6-9)10-5-8(7-18-17)1-3-13-10;3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-4-6-5-3-1;4*1-2;;;/h1-7H,8H2,(H-,15,16,17);1-6,17H,7H2,(H,15,16);3*1-8H;2*1-5H;;;;;;;/q;;;;;;;4*-1;;2*+2/p+1.
What are the key properties of 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?
2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide has a molecular weight of 1527.50 g/mol, XLogP of 11.85, 11 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroperoxymethyl)pyridin-1-ium-1-yl]pyridine-4-carboxylic acid;2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(pyridine);tris(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide is sourced from PubChem (CID 59972123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).