cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride

C22H27Cl3N2O — CID 25269862

IUPACcyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
SMILESC[N+](C)(Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C22H26Cl2N2O.ClH/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)20-14-17(23)10-13-21(20)24;/h8-14,19H,3-7,15H2,1-2H3;1H
InChIKeyHTWPJVPFOHEYAF-UHFFFAOYSA-N
MW441.83 g/mol
LogP3.16
Rot. Bonds5

About cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride

cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride (PubChem CID 25269862) has the molecular formula C22H27Cl3N2O and a molecular weight of 441.83 g/mol. Its IUPAC name is cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride.

Molecular Properties

Compound Namecyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
PubChem CID25269862
Molecular FormulaC22H27Cl3N2O
Molecular Weight441.83 g/mol
Exact Mass440.12
IUPAC Namecyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
SMILESC[N+](C)(Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C22H26Cl2N2O.ClH/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)20-14-17(23)10-13-21(20)24;/h8-14,19H,3-7,15H2,1-2H3;1H
InChIKeyHTWPJVPFOHEYAF-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride?
The IUPAC name of cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride (CID 25269862) is cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride.
What is the SMILES notation for cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride?
The canonical SMILES for cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride is C[N+](C)(Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1)C1CCCCC1.[Cl-].
What is the InChIKey of cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride?
The InChIKey is HTWPJVPFOHEYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O.ClH/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)20-14-17(23)10-13-21(20)24;/h8-14,19H,3-7,15H2,1-2H3;1H.
What are the key properties of cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride?
cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride has a molecular weight of 441.83 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride is sourced from PubChem (CID 25269862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).