1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride

C11H23Cl3N4OTi — CID 22113786

IUPAC1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
SMILESCC(=O)C1CNCCNCCN(C)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C11H23N4O.3ClH.Ti/c1-10(16)11-9-13-4-3-12-5-7-15(2)8-6-14-11;;;;/h11-13H,3-9H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyMWMKVUWCMNEXCZ-UHFFFAOYSA-K
MW381.56 g/mol
LogP-9.55
Rot. Bonds1

About 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride

1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride (PubChem CID 22113786) has the molecular formula C11H23Cl3N4OTi and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride.

Molecular Properties

Compound Name1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
PubChem CID22113786
Molecular FormulaC11H23Cl3N4OTi
Molecular Weight381.56 g/mol
Exact Mass380.04
IUPAC Name1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
SMILESCC(=O)C1CNCCNCCN(C)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C11H23N4O.3ClH.Ti/c1-10(16)11-9-13-4-3-12-5-7-15(2)8-6-14-11;;;;/h11-13H,3-9H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyMWMKVUWCMNEXCZ-UHFFFAOYSA-K
XLogP-9.55
TPSA58.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 5-9.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The IUPAC name of 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride (CID 22113786) is 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride.
What is the SMILES notation for 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The canonical SMILES for 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride is CC(=O)C1CNCCNCCN(C)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The InChIKey is MWMKVUWCMNEXCZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H23N4O.3ClH.Ti/c1-10(16)11-9-13-4-3-12-5-7-15(2)8-6-14-11;;;;/h11-13H,3-9H2,1-2H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride has a molecular weight of 381.56 g/mol, XLogP of -9.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride is sourced from PubChem (CID 22113786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).