2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)

C29H33N3O6Ti — CID 57415570

About 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)

2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+) (PubChem CID 57415570) has the molecular formula C29H33N3O6Ti and a molecular weight of 567.47 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+).

Molecular Properties

• Compound Name: 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)
• PubChem CID: 57415570
• Molecular Formula: C29H33N3O6Ti
• Molecular Weight: 567.47 g/mol
• Exact Mass: 567.18
• IUPAC Name: 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)
• SMILES: Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ti+4]
• 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;;+4/p-4
• InChIKey: SQEAIUSCCKSXMR-UHFFFAOYSA-J
• XLogP: 0.44
• TPSA: 145.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)?

The IUPAC name of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+) (CID 57415570) is 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+).

What is the SMILES notation for 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)?

The canonical SMILES for 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+) is Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ti+4].

What is the InChIKey of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)?

The InChIKey is SQEAIUSCCKSXMR-UHFFFAOYSA-J. 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;;+4/p-4.

What are the key properties of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)?

2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+) has a molecular weight of 567.47 g/mol, XLogP of 0.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+) is sourced from PubChem (CID 57415570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).