acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride

C16H31Cl2N2O2Ti — CID 23292871

IUPACacetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride
SMILESCC([NH-])=O.CCCC1(CCC)CCCC(NC(C)=O)C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C14H27NO.C2H5NO.2ClH.Ti/c1-4-8-14(9-5-2)10-6-7-13(11-14)15-12(3)16;1-2(3)4;;;/h13H,4-11H2,1-3H3,(H,15,16);1H3,(H2,3,4);2*1H;/q;;;;+3/p-3
InChIKeyQITAKIBKRXRHJG-UHFFFAOYSA-K
MW402.21 g/mol
LogP-1.76
Rot. Bonds5

About acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride

acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride (PubChem CID 23292871) has the molecular formula C16H31Cl2N2O2Ti and a molecular weight of 402.21 g/mol. Its IUPAC name is acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride.

Molecular Properties

Compound Nameacetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride
PubChem CID23292871
Molecular FormulaC16H31Cl2N2O2Ti
Molecular Weight402.21 g/mol
Exact Mass401.12
IUPAC Nameacetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride
SMILESCC([NH-])=O.CCCC1(CCC)CCCC(NC(C)=O)C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C14H27NO.C2H5NO.2ClH.Ti/c1-4-8-14(9-5-2)10-6-7-13(11-14)15-12(3)16;1-2(3)4;;;/h13H,4-11H2,1-3H3,(H,15,16);1H3,(H2,3,4);2*1H;/q;;;;+3/p-3
InChIKeyQITAKIBKRXRHJG-UHFFFAOYSA-K
XLogP-1.76
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride?
The IUPAC name of acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride (CID 23292871) is acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride.
What is the SMILES notation for acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride?
The canonical SMILES for acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride is CC([NH-])=O.CCCC1(CCC)CCCC(NC(C)=O)C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride?
The InChIKey is QITAKIBKRXRHJG-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H27NO.C2H5NO.2ClH.Ti/c1-4-8-14(9-5-2)10-6-7-13(11-14)15-12(3)16;1-2(3)4;;;/h13H,4-11H2,1-3H3,(H,15,16);1H3,(H2,3,4);2*1H;/q;;;;+3/p-3.
What are the key properties of acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride?
acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride has a molecular weight of 402.21 g/mol, XLogP of -1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylazanide;N-(3,3-dipropylcyclohexyl)acetamide;titanium(3+);dichloride is sourced from PubChem (CID 23292871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).