N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride

C17H25Cl2N2O2Ti — CID 23292719

IUPACN-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride
SMILESCC1(C)CCC(Cc2ccccc2)C(NC=O)C1.[Cl-].[Cl-].[NH-]C=O.[Ti+3]
InChIInChI=1S/C16H23NO.CH3NO.2ClH.Ti/c1-16(2)9-8-14(15(11-16)17-12-18)10-13-6-4-3-5-7-13;2-1-3;;;/h3-7,12,14-15H,8-11H2,1-2H3,(H,17,18);1H,(H2,2,3);2*1H;/q;;;;+3/p-3
InChIKeyWXVOSOHFVRUWQO-UHFFFAOYSA-K
MW408.17 g/mol
LogP-2.63
Rot. Bonds4

About N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride

N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride (PubChem CID 23292719) has the molecular formula C17H25Cl2N2O2Ti and a molecular weight of 408.17 g/mol. Its IUPAC name is N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride.

Molecular Properties

Compound NameN-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride
PubChem CID23292719
Molecular FormulaC17H25Cl2N2O2Ti
Molecular Weight408.17 g/mol
Exact Mass407.08
IUPAC NameN-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride
SMILESCC1(C)CCC(Cc2ccccc2)C(NC=O)C1.[Cl-].[Cl-].[NH-]C=O.[Ti+3]
InChIInChI=1S/C16H23NO.CH3NO.2ClH.Ti/c1-16(2)9-8-14(15(11-16)17-12-18)10-13-6-4-3-5-7-13;2-1-3;;;/h3-7,12,14-15H,8-11H2,1-2H3,(H,17,18);1H,(H2,2,3);2*1H;/q;;;;+3/p-3
InChIKeyWXVOSOHFVRUWQO-UHFFFAOYSA-K
XLogP-2.63
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.17
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride?
The IUPAC name of N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride (CID 23292719) is N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride.
What is the SMILES notation for N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride?
The canonical SMILES for N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride is CC1(C)CCC(Cc2ccccc2)C(NC=O)C1.[Cl-].[Cl-].[NH-]C=O.[Ti+3].
What is the InChIKey of N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride?
The InChIKey is WXVOSOHFVRUWQO-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H23NO.CH3NO.2ClH.Ti/c1-16(2)9-8-14(15(11-16)17-12-18)10-13-6-4-3-5-7-13;2-1-3;;;/h3-7,12,14-15H,8-11H2,1-2H3,(H,17,18);1H,(H2,2,3);2*1H;/q;;;;+3/p-3.
What are the key properties of N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride?
N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride has a molecular weight of 408.17 g/mol, XLogP of -2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5,5-dimethylcyclohexyl)formamide;formylazanide;titanium(3+);dichloride is sourced from PubChem (CID 23292719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).