2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate

C58H80N6O8RuS2 — CID 59469752

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 59469752) has the molecular formula C58H80N6O8RuS2 and a molecular weight of 1154.52 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 59469752
• Molecular Formula: C58H80N6O8RuS2
• Molecular Weight: 1154.52 g/mol
• Exact Mass: 1154.45
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCCCCCCCCCCCCCCC)ccn2)c1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C44H72N2O4.C12H8N2O4.CHNS.CNS.Ru/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-49-43(47)39-31-33-45-41(37-39)42-38-40(32-34-46-42)44(48)50-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h31-34,37-38H,3-30,35-36H2,1-2H3;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
• InChIKey: TZFLXFQJJPEWEP-UHFFFAOYSA-M
• XLogP: 15.63
• TPSA: 224.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.52
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate (CID 59469752) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate is CCCCCCCCCCCCCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCCCCCCCCCCCCCCC)ccn2)c1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is TZFLXFQJJPEWEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H72N2O4.C12H8N2O4.CHNS.CNS.Ru/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-49-43(47)39-31-33-45-41(37-39)42-38-40(32-34-46-42)44(48)50-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h31-34,37-38H,3-30,35-36H2,1-2H3;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1.

What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 1154.52 g/mol, XLogP of 15.63, 36 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 59469752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).