1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride

C15H31Cl3N4OTi — CID 22113541

IUPAC1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride
SMILESCC(=O)C1CCNCCCNCCCN(C)CCC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C15H31N4O.3ClH.Ti/c1-14(20)15-6-11-17-8-3-7-16-9-4-12-19(2)13-5-10-18-15;;;;/h15-17H,3-13H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyLPFSWTGDHIGJAE-UHFFFAOYSA-K
MW437.67 g/mol
LogP-7.99
Rot. Bonds1

About 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride

1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride (PubChem CID 22113541) has the molecular formula C15H31Cl3N4OTi and a molecular weight of 437.67 g/mol. Its IUPAC name is 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride.

Molecular Properties

Compound Name1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride
PubChem CID22113541
Molecular FormulaC15H31Cl3N4OTi
Molecular Weight437.67 g/mol
Exact Mass436.10
IUPAC Name1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride
SMILESCC(=O)C1CCNCCCNCCCN(C)CCC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C15H31N4O.3ClH.Ti/c1-14(20)15-6-11-17-8-3-7-16-9-4-12-19(2)13-5-10-18-15;;;;/h15-17H,3-13H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyLPFSWTGDHIGJAE-UHFFFAOYSA-K
XLogP-7.99
TPSA58.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 5-7.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride?
The IUPAC name of 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride (CID 22113541) is 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride.
What is the SMILES notation for 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride?
The canonical SMILES for 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride is CC(=O)C1CCNCCCNCCCN(C)CCC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride?
The InChIKey is LPFSWTGDHIGJAE-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H31N4O.3ClH.Ti/c1-14(20)15-6-11-17-8-3-7-16-9-4-12-19(2)13-5-10-18-15;;;;/h15-17H,3-13H2,1-2H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride?
1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride has a molecular weight of 437.67 g/mol, XLogP of -7.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-methyl-5,9,13-triaza-1-azanidacyclohexadec-2-yl)ethanone;titanium(4+);trichloride is sourced from PubChem (CID 22113541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).