iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid

C21H22IrN3O4- — CID 58401447

About iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid

iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid (PubChem CID 58401447) has the molecular formula C21H22IrN3O4- and a molecular weight of 572.64 g/mol. Its IUPAC name is iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid
• PubChem CID: 58401447
• Molecular Formula: C21H22IrN3O4-
• Molecular Weight: 572.64 g/mol
• Exact Mass: 573.12
• IUPAC Name: iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid
• SMILES: CNCc1ccnc(-c2[c-]cc(OC)cc2CO)c1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C15H17N2O2.C6H5NO2.Ir/c1-16-9-11-5-6-17-15(7-11)14-4-3-13(19-2)8-12(14)10-18;8-6(9)5-3-1-2-4-7-5;/h3,5-8,16,18H,9-10H2,1-2H3;1-4H,(H,8,9);/q-1
• InChIKey: LWJMOVMRXLDKOZ-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid?

The IUPAC name of iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid (CID 58401447) is iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid?

The canonical SMILES for iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid is CNCc1ccnc(-c2[c-]cc(OC)cc2CO)c1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid?

The InChIKey is LWJMOVMRXLDKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O2.C6H5NO2.Ir/c1-16-9-11-5-6-17-15(7-11)14-4-3-13(19-2)8-12(14)10-18;8-6(9)5-3-1-2-4-7-5;/h3,5-8,16,18H,9-10H2,1-2H3;1-4H,(H,8,9);/q-1;;.

What are the key properties of iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid?

iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid has a molecular weight of 572.64 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid is sourced from PubChem (CID 58401447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).