1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride

C15H26Cl3N3O3Ti — CID 22113750

IUPAC1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
SMILESCC(=O)C1CCNC(C(C)=O)CCNC(C(C)=O)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C15H26N3O3.3ClH.Ti/c1-10(19)13-4-7-17-15(12(3)21)6-9-18-14(11(2)20)5-8-16-13;;;;/h13-17H,4-9H2,1-3H3;3*1H;/q-1;;;;+4/p-3
InChIKeyYRKTVCVIOUCVLA-UHFFFAOYSA-K
MW450.62 g/mol
LogP-8.39
Rot. Bonds3

About 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride

1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride (PubChem CID 22113750) has the molecular formula C15H26Cl3N3O3Ti and a molecular weight of 450.62 g/mol. Its IUPAC name is 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride.

Molecular Properties

Compound Name1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
PubChem CID22113750
Molecular FormulaC15H26Cl3N3O3Ti
Molecular Weight450.62 g/mol
Exact Mass449.05
IUPAC Name1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
SMILESCC(=O)C1CCNC(C(C)=O)CCNC(C(C)=O)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C15H26N3O3.3ClH.Ti/c1-10(19)13-4-7-17-15(12(3)21)6-9-18-14(11(2)20)5-8-16-13;;;;/h13-17H,4-9H2,1-3H3;3*1H;/q-1;;;;+4/p-3
InChIKeyYRKTVCVIOUCVLA-UHFFFAOYSA-K
XLogP-8.39
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 5-8.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The IUPAC name of 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride (CID 22113750) is 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride.
What is the SMILES notation for 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The canonical SMILES for 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride is CC(=O)C1CCNC(C(C)=O)CCNC(C(C)=O)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
The InChIKey is YRKTVCVIOUCVLA-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H26N3O3.3ClH.Ti/c1-10(19)13-4-7-17-15(12(3)21)6-9-18-14(11(2)20)5-8-16-13;;;;/h13-17H,4-9H2,1-3H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride?
1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride has a molecular weight of 450.62 g/mol, XLogP of -8.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,10-diacetyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride is sourced from PubChem (CID 22113750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).