2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)

C28H33NO4Ti — CID 139127097

IUPAC2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)
SMILESCc1cc(C)c([O-])c(CN(CC[O-])Cc2cc(C)cc(C)c2[O-])c1.Cc1cccc(C)c1[O-].[Ti+4]
InChIInChI=1S/C20H26NO3.C8H10O.Ti/c1-13-7-15(3)19(23)17(9-13)11-21(5-6-22)12-18-10-14(2)8-16(4)20(18)24;1-6-4-3-5-7(2)8(6)9;/h7-10,23-24H,5-6,11-12H2,1-4H3;3-5,9H,1-2H3;/q-1;;+4/p-3
InChIKeyIRWSGCVLACEAQL-UHFFFAOYSA-K
MW495.44 g/mol
LogP2.80
Rot. Bonds6

About 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)

2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+) (PubChem CID 139127097) has the molecular formula C28H33NO4Ti and a molecular weight of 495.44 g/mol. Its IUPAC name is 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+).

Molecular Properties

Compound Name2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)
PubChem CID139127097
Molecular FormulaC28H33NO4Ti
Molecular Weight495.44 g/mol
Exact Mass495.19
IUPAC Name2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)
SMILESCc1cc(C)c([O-])c(CN(CC[O-])Cc2cc(C)cc(C)c2[O-])c1.Cc1cccc(C)c1[O-].[Ti+4]
InChIInChI=1S/C20H26NO3.C8H10O.Ti/c1-13-7-15(3)19(23)17(9-13)11-21(5-6-22)12-18-10-14(2)8-16(4)20(18)24;1-6-4-3-5-7(2)8(6)9;/h7-10,23-24H,5-6,11-12H2,1-4H3;3-5,9H,1-2H3;/q-1;;+4/p-3
InChIKeyIRWSGCVLACEAQL-UHFFFAOYSA-K
XLogP2.80
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;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-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)
CID 57413630
2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenolate
CID 101432841
samarium(3+);tris(2,4,6-trimethylphenolate)
CID 101332383
potassium 2,6-dimethylphenolate
CID 23686125
N,N,N',N'-tetrakis[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 86028064
2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
CID 139152247
N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 80679693
2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
CID 102274053
bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
CID 139111940
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 101461061
2,6-dimethylphenolate phenoxide
CID 161319197

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)?
The IUPAC name of 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+) (CID 139127097) is 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+).
What is the SMILES notation for 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)?
The canonical SMILES for 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+) is Cc1cc(C)c([O-])c(CN(CC[O-])Cc2cc(C)cc(C)c2[O-])c1.Cc1cccc(C)c1[O-].[Ti+4].
What is the InChIKey of 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)?
The InChIKey is IRWSGCVLACEAQL-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H26NO3.C8H10O.Ti/c1-13-7-15(3)19(23)17(9-13)11-21(5-6-22)12-18-10-14(2)8-16(4)20(18)24;1-6-4-3-5-7(2)8(6)9;/h7-10,23-24H,5-6,11-12H2,1-4H3;3-5,9H,1-2H3;/q-1;;+4/p-3.
What are the key properties of 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)?
2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+) has a molecular weight of 495.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+) is sourced from PubChem (CID 139127097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).