1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride

C12H24Cl2N3OTi — CID 22113694

IUPAC1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride
SMILESCC(=O)C1CCNCCCN(C)CCC[N-]1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C12H24N3O.2ClH.Ti/c1-11(16)12-5-8-13-6-3-9-15(2)10-4-7-14-12;;;/h12-13H,3-10H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyCLTZFYFUYDUSEA-UHFFFAOYSA-L
MW345.12 g/mol
LogP-4.97
Rot. Bonds1

About 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride

1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride (PubChem CID 22113694) has the molecular formula C12H24Cl2N3OTi and a molecular weight of 345.12 g/mol. Its IUPAC name is 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride.

Molecular Properties

Compound Name1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride
PubChem CID22113694
Molecular FormulaC12H24Cl2N3OTi
Molecular Weight345.12 g/mol
Exact Mass344.08
IUPAC Name1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride
SMILESCC(=O)C1CCNCCCN(C)CCC[N-]1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C12H24N3O.2ClH.Ti/c1-11(16)12-5-8-13-6-3-9-15(2)10-4-7-14-12;;;/h12-13H,3-10H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyCLTZFYFUYDUSEA-UHFFFAOYSA-L
XLogP-4.97
TPSA46.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 5-4.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride?
The IUPAC name of 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride (CID 22113694) is 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride.
What is the SMILES notation for 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride?
The canonical SMILES for 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride is CC(=O)C1CCNCCCN(C)CCC[N-]1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride?
The InChIKey is CLTZFYFUYDUSEA-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H24N3O.2ClH.Ti/c1-11(16)12-5-8-13-6-3-9-15(2)10-4-7-14-12;;;/h12-13H,3-10H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride?
1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride has a molecular weight of 345.12 g/mol, XLogP of -4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-5,9-diaza-1-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride is sourced from PubChem (CID 22113694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).