tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))

C57H111N3O15Ti3 — CID 139172140

IUPACtris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)[O-].CC(C)[O-].CC(C)[O-].CN(CC[O-])CC[O-].CN(CC[O-])CC[O-].CN(CC[O-])CC[O-].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/3C11H20O2.3C5H11NO2.3C3H7O.3Ti/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-6(2-4-7)3-5-8;3*1-3(2)4;;;/h3*7,12H,1-6H3;3*2-5H2,1H3;3*3H,1-2H3;;;/q;;;3*-2;3*-1;3*+4/p-3/b3*8-7-;;;;;;;;;
InChIKeyDOFHQUUVHHSJCU-DFEZBOBRSA-K
MW1222.12 g/mol
LogP-2.15
Rot. Bonds15

About tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))

tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+)) (PubChem CID 139172140) has the molecular formula C57H111N3O15Ti3 and a molecular weight of 1222.12 g/mol. Its IUPAC name is tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+)).

Molecular Properties

Compound Nametris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))
PubChem CID139172140
Molecular FormulaC57H111N3O15Ti3
Molecular Weight1222.12 g/mol
Exact Mass1221.65
IUPAC Nametris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)[O-].CC(C)[O-].CC(C)[O-].CN(CC[O-])CC[O-].CN(CC[O-])CC[O-].CN(CC[O-])CC[O-].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/3C11H20O2.3C5H11NO2.3C3H7O.3Ti/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-6(2-4-7)3-5-8;3*1-3(2)4;;;/h3*7,12H,1-6H3;3*2-5H2,1H3;3*3H,1-2H3;;;/q;;;3*-2;3*-1;3*+4/p-3/b3*8-7-;;;;;;;;;
InChIKeyDOFHQUUVHHSJCU-DFEZBOBRSA-K
XLogP-2.15
TPSA337.65 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.12
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))
CID 139134387
erbium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 134067804
tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
CID 74370500
ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 57369679
CID 170997453
CID 170997453
cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 171030514
praseodymium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 5489947
calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 138395370
silver (Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 56846564
propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 101400932
(E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one
CID 86767328
copper(1+);(Z)-2,2,7-trimethyl-5-oxooct-3-en-3-olate;trimethyl(2-trimethylsilylethynyl)silane
CID 139105386

Frequently Asked Questions

What is the IUPAC name of tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))?
The IUPAC name of tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+)) (CID 139172140) is tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+)).
What is the SMILES notation for tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))?
The canonical SMILES for tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+)) is CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)[O-].CC(C)[O-].CC(C)[O-].CN(CC[O-])CC[O-].CN(CC[O-])CC[O-].CN(CC[O-])CC[O-].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))?
The InChIKey is DOFHQUUVHHSJCU-DFEZBOBRSA-K. The full InChI is InChI=1S/3C11H20O2.3C5H11NO2.3C3H7O.3Ti/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-6(2-4-7)3-5-8;3*1-3(2)4;;;/h3*7,12H,1-6H3;3*2-5H2,1H3;3*3H,1-2H3;;;/q;;;3*-2;3*-1;3*+4/p-3/b3*8-7-;;;;;;;;;.
What are the key properties of tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))?
tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+)) has a molecular weight of 1222.12 g/mol, XLogP of -2.15, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+)) is sourced from PubChem (CID 139172140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).