1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride

C16H28Cl2N3O3Ti — CID 22113727

IUPAC1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride
SMILESCC(=O)C1CCNC(C(C)=O)CCN(C)C(C(C)=O)CC[N-]1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C16H28N3O3.2ClH.Ti/c1-11(20)14-5-8-17-15(12(2)21)7-10-19(4)16(13(3)22)6-9-18-14;;;/h14-17H,5-10H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyISESKOXJYDLTFS-UHFFFAOYSA-L
MW429.19 g/mol
LogP-5.06
Rot. Bonds3

About 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride

1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride (PubChem CID 22113727) has the molecular formula C16H28Cl2N3O3Ti and a molecular weight of 429.19 g/mol. Its IUPAC name is 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride.

Molecular Properties

Compound Name1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride
PubChem CID22113727
Molecular FormulaC16H28Cl2N3O3Ti
Molecular Weight429.19 g/mol
Exact Mass428.10
IUPAC Name1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride
SMILESCC(=O)C1CCNC(C(C)=O)CCN(C)C(C(C)=O)CC[N-]1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C16H28N3O3.2ClH.Ti/c1-11(20)14-5-8-17-15(12(2)21)7-10-19(4)16(13(3)22)6-9-18-14;;;/h14-17H,5-10H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyISESKOXJYDLTFS-UHFFFAOYSA-L
XLogP-5.06
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 5-5.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride?
The IUPAC name of 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride (CID 22113727) is 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride.
What is the SMILES notation for 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride?
The canonical SMILES for 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride is CC(=O)C1CCNC(C(C)=O)CCN(C)C(C(C)=O)CC[N-]1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride?
The InChIKey is ISESKOXJYDLTFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H28N3O3.2ClH.Ti/c1-11(20)14-5-8-17-15(12(2)21)7-10-19(4)16(13(3)22)6-9-18-14;;;/h14-17H,5-10H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride?
1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride has a molecular weight of 429.19 g/mol, XLogP of -5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,10-diacetyl-5-methyl-1,5-diaza-9-azanidacyclododec-2-yl)ethanone;titanium(3+);dichloride is sourced from PubChem (CID 22113727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).