2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)

C30H48N2O4Ti — CID 46192698

About 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)

2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) (PubChem CID 46192698) has the molecular formula C30H48N2O4Ti and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+).

Molecular Properties

• Compound Name: 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
• PubChem CID: 46192698
• Molecular Formula: C30H48N2O4Ti
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.31
• IUPAC Name: 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
• SMILES: CC(C)[O-].CC(C)[O-].CCN(CCN(CC)Cc1cc(C)cc(C)c1[O-])Cc1cc(C)cc(C)c1[O-].[Ti+4]
• InChI: InChI=1S/C24H36N2O2.2C3H7O.Ti/c1-7-25(15-21-13-17(3)11-19(5)23(21)27)9-10-26(8-2)16-22-14-18(4)12-20(6)24(22)28;2*1-3(2)4;/h11-14,27-28H,7-10,15-16H2,1-6H3;2*3H,1-2H3;/q;2*-1;+4/p-2
• InChIKey: SIVDGLPGTCJNBA-UHFFFAOYSA-L
• XLogP: 2.92
• TPSA: 98.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)?

The IUPAC name of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) (CID 46192698) is 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+).

What is the SMILES notation for 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)?

The canonical SMILES for 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].CCN(CCN(CC)Cc1cc(C)cc(C)c1[O-])Cc1cc(C)cc(C)c1[O-].[Ti+4].

What is the InChIKey of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)?

The InChIKey is SIVDGLPGTCJNBA-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H36N2O2.2C3H7O.Ti/c1-7-25(15-21-13-17(3)11-19(5)23(21)27)9-10-26(8-2)16-22-14-18(4)12-20(6)24(22)28;2*1-3(2)4;/h11-14,27-28H,7-10,15-16H2,1-6H3;2*3H,1-2H3;/q;2*-1;+4/p-2.

What are the key properties of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)?

2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) has a molecular weight of 548.59 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 46192698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).