1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride

C11H22Cl3N3OTi — CID 22113660

IUPAC1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
SMILESCC(=O)C1CCNCCCNCCC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C11H22N3O.3ClH.Ti/c1-10(15)11-4-9-13-6-2-5-12-7-3-8-14-11;;;;/h11-13H,2-9H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyMMYKILXEOVEIMT-UHFFFAOYSA-K
MW366.54 g/mol
LogP-8.31
Rot. Bonds1

About 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride

1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride (PubChem CID 22113660) has the molecular formula C11H22Cl3N3OTi and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride.

Molecular Properties

Compound Name1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
PubChem CID22113660
Molecular FormulaC11H22Cl3N3OTi
Molecular Weight366.54 g/mol
Exact Mass365.03
IUPAC Name1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
SMILESCC(=O)C1CCNCCCNCCC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C11H22N3O.3ClH.Ti/c1-10(15)11-4-9-13-6-2-5-12-7-3-8-14-11;;;;/h11-13H,2-9H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyMMYKILXEOVEIMT-UHFFFAOYSA-K
XLogP-8.31
TPSA55.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 5-8.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The IUPAC name of 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride (CID 22113660) is 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride.
What is the SMILES notation for 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The canonical SMILES for 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride is CC(=O)C1CCNCCCNCCC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The InChIKey is MMYKILXEOVEIMT-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H22N3O.3ClH.Ti/c1-10(15)11-4-9-13-6-2-5-12-7-3-8-14-11;;;;/h11-13H,2-9H2,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride has a molecular weight of 366.54 g/mol, XLogP of -8.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride is sourced from PubChem (CID 22113660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).