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

C24H36N2O4Ti — CID 57413630

IUPAC2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)
SMILESC[O-].C[O-].Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.[Ti+4]
InChIInChI=1S/C22H32N2O2.2CH3O.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;2*1-2;/h9-12,25-26H,7-8,13-14H2,1-6H3;2*1H3;/q;2*-1;+4/p-2
InChIKeyLEKAMIUXOAFGDT-UHFFFAOYSA-L
MW464.43 g/mol
LogP0.58
Rot. Bonds7

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

2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+) (PubChem CID 57413630) has the molecular formula C24H36N2O4Ti and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+).

Molecular Properties

Compound Name2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)
PubChem CID57413630
Molecular FormulaC24H36N2O4Ti
Molecular Weight464.43 g/mol
Exact Mass464.22
IUPAC Name2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)
SMILESC[O-].C[O-].Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.[Ti+4]
InChIInChI=1S/C22H32N2O2.2CH3O.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;2*1-2;/h9-12,25-26H,7-8,13-14H2,1-6H3;2*1H3;/q;2*-1;+4/p-2
InChIKeyLEKAMIUXOAFGDT-UHFFFAOYSA-L
XLogP0.58
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+) with MolForge

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Related Compounds

2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
CID 46192698
2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)
CID 139127097
2,6-bis[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methylphenol
CID 15769042
dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate
CID 139203035
zinc;erbium(3+);2-methoxy-6-[[2-[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;acetate;dinitrate
CID 139140687
2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
CID 115214945
samarium(3+);tris(2,4,6-trimethylphenolate)
CID 101332383
2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate
CID 101432841
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;bis(propan-2-olate);titanium(4+)
CID 139133900
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
CID 24938861
2-[[2-[(2-hydroxy-4,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,5-dimethylphenol
CID 15906156
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);toluene;bis(ytterbium(2+))
CID 139149286

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)?
The IUPAC name of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+) (CID 57413630) is 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+).
What is the SMILES notation for 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)?
The canonical SMILES for 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+) is C[O-].C[O-].Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.[Ti+4].
What is the InChIKey of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)?
The InChIKey is LEKAMIUXOAFGDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N2O2.2CH3O.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;2*1-2;/h9-12,25-26H,7-8,13-14H2,1-6H3;2*1H3;/q;2*-1;+4/p-2.
What are the key properties of 2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)?
2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+) has a molecular weight of 464.43 g/mol, XLogP of 0.58, 7 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-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+) is sourced from PubChem (CID 57413630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).