2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)

C29H37N3O6Ti+2 — CID 164736685

About 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)

2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+) (PubChem CID 164736685) has the molecular formula C29H37N3O6Ti+2 and a molecular weight of 571.50 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+).

Molecular Properties

• Compound Name: 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)
• PubChem CID: 164736685
• Molecular Formula: C29H37N3O6Ti+2
• Molecular Weight: 571.50 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)
• SMILES: Cc1cc(C)c(O)c(CN(C)CCN(C)Cc2cc(C)cc(C)c2O)c1.O=C(O)c1cccc(C(=O)O)n1.[Ti+2]
• InChI: InChI=1S/C22H32N2O2.C7H5NO4.Ti/c1-15-9-17(3)21(25)19(11-15)13-23(5)7-8-24(6)14-20-12-16(2)10-18(4)22(20)26;9-6(10)4-2-1-3-5(8-4)7(11)12;/h9-12,25-26H,7-8,13-14H2,1-6H3;1-3H,(H,9,10)(H,11,12);/q;;+2
• InChIKey: NERCDHCJWKYSBG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 134.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)?

The IUPAC name of 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+) (CID 164736685) is 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+).

What is the SMILES notation for 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)?

The canonical SMILES for 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+) is Cc1cc(C)c(O)c(CN(C)CCN(C)Cc2cc(C)cc(C)c2O)c1.O=C(O)c1cccc(C(=O)O)n1.[Ti+2].

What is the InChIKey of 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)?

The InChIKey is NERCDHCJWKYSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.C7H5NO4.Ti/c1-15-9-17(3)21(25)19(11-15)13-23(5)7-8-24(6)14-20-12-16(2)10-18(4)22(20)26;9-6(10)4-2-1-3-5(8-4)7(11)12;/h9-12,25-26H,7-8,13-14H2,1-6H3;1-3H,(H,9,10)(H,11,12);/q;;+2.

What are the key properties of 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)?

2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+) has a molecular weight of 571.50 g/mol, XLogP of 4.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+) is sourced from PubChem (CID 164736685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).