9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium

C22H30I3N4O3V — CID 161251909

About 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium

9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium (PubChem CID 161251909) has the molecular formula C22H30I3N4O3V and a molecular weight of 830.16 g/mol. Its IUPAC name is 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium.

Molecular Properties

• Compound Name: 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium
• PubChem CID: 161251909
• Molecular Formula: C22H30I3N4O3V
• Molecular Weight: 830.16 g/mol
• Exact Mass: 829.89
• IUPAC Name: 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium
• SMILES: Cc1ncc(C(CCCCCC(O)c2ccc3c(n2)NCCC3)CC(=O)O)cn1.I[V](I)I
• InChI: InChI=1S/C22H30N4O3.3HI.V/c1-15-24-13-18(14-25-15)17(12-21(28)29)6-3-2-4-8-20(27)19-10-9-16-7-5-11-23-22(16)26-19;;;;/h9-10,13-14,17,20,27H,2-8,11-12H2,1H3,(H,23,26)(H,28,29);3*1H;/q;;;;+3/p-3
• InChIKey: VBJNEWNOSQGHLM-UHFFFAOYSA-K
• XLogP: 6.44
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.16
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium?

The IUPAC name of 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium (CID 161251909) is 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium.

What is the SMILES notation for 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium?

The canonical SMILES for 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium is Cc1ncc(C(CCCCCC(O)c2ccc3c(n2)NCCC3)CC(=O)O)cn1.I[V](I)I.

What is the InChIKey of 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium?

The InChIKey is VBJNEWNOSQGHLM-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H30N4O3.3HI.V/c1-15-24-13-18(14-25-15)17(12-21(28)29)6-3-2-4-8-20(27)19-10-9-16-7-5-11-23-22(16)26-19;;;;/h9-10,13-14,17,20,27H,2-8,11-12H2,1H3,(H,23,26)(H,28,29);3*1H;/q;;;;+3/p-3.

What are the key properties of 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium?

9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium has a molecular weight of 830.16 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium is sourced from PubChem (CID 161251909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).