chlorotitanium(3+);tris(diethylaminomethanone)

C15H30ClN3O3Ti — CID 11234466

IUPACchlorotitanium(3+);tris(diethylaminomethanone)
SMILESCCN([C-]=O)CC.CCN([C-]=O)CC.CCN([C-]=O)CC.Cl[Ti+3]
InChIInChI=1S/3C5H10NO.ClH.Ti/c3*1-3-6(4-2)5-7;;/h3*3-4H2,1-2H3;1H;/q3*-1;;+4/p-1
InChIKeyCJHZHQRSOSSSQO-UHFFFAOYSA-M
MW383.74 g/mol
LogP1.87
Rot. Bonds9

About chlorotitanium(3+);tris(diethylaminomethanone)

chlorotitanium(3+);tris(diethylaminomethanone) (PubChem CID 11234466) has the molecular formula C15H30ClN3O3Ti and a molecular weight of 383.74 g/mol. Its IUPAC name is chlorotitanium(3+);tris(diethylaminomethanone).

Molecular Properties

Compound Namechlorotitanium(3+);tris(diethylaminomethanone)
PubChem CID11234466
Molecular FormulaC15H30ClN3O3Ti
Molecular Weight383.74 g/mol
Exact Mass383.15
IUPAC Namechlorotitanium(3+);tris(diethylaminomethanone)
SMILESCCN([C-]=O)CC.CCN([C-]=O)CC.CCN([C-]=O)CC.Cl[Ti+3]
InChIInChI=1S/3C5H10NO.ClH.Ti/c3*1-3-6(4-2)5-7;;/h3*3-4H2,1-2H3;1H;/q3*-1;;+4/p-1
InChIKeyCJHZHQRSOSSSQO-UHFFFAOYSA-M
XLogP1.87
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chlorotitanium(3+);tris(diethylaminomethanone)?
The IUPAC name of chlorotitanium(3+);tris(diethylaminomethanone) (CID 11234466) is chlorotitanium(3+);tris(diethylaminomethanone).
What is the SMILES notation for chlorotitanium(3+);tris(diethylaminomethanone)?
The canonical SMILES for chlorotitanium(3+);tris(diethylaminomethanone) is CCN([C-]=O)CC.CCN([C-]=O)CC.CCN([C-]=O)CC.Cl[Ti+3].
What is the InChIKey of chlorotitanium(3+);tris(diethylaminomethanone)?
The InChIKey is CJHZHQRSOSSSQO-UHFFFAOYSA-M. The full InChI is InChI=1S/3C5H10NO.ClH.Ti/c3*1-3-6(4-2)5-7;;/h3*3-4H2,1-2H3;1H;/q3*-1;;+4/p-1.
What are the key properties of chlorotitanium(3+);tris(diethylaminomethanone)?
chlorotitanium(3+);tris(diethylaminomethanone) has a molecular weight of 383.74 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorotitanium(3+);tris(diethylaminomethanone) is sourced from PubChem (CID 11234466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).