(2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride

C36H58ClNO2 — CID 118453000

IUPAC(2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(CCC)[N+](C)(C)Oc1ccccc1C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C36H58NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-33(26-6-2)37(3,4)39-35-31-25-24-30-34(35)36(38)32-27-21-20-22-28-32;/h20-22,24-25,27-28,30-31,33H,5-19,23,26,29H2,1-4H3;1H/q+1;/p-1
InChIKeyZCVJHZNACCOYLY-UHFFFAOYSA-M
MW572.32 g/mol
LogP7.72
Rot. Bonds23

About (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride

(2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride (PubChem CID 118453000) has the molecular formula C36H58ClNO2 and a molecular weight of 572.32 g/mol. Its IUPAC name is (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride.

Molecular Properties

Compound Name(2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride
PubChem CID118453000
Molecular FormulaC36H58ClNO2
Molecular Weight572.32 g/mol
Exact Mass571.42
IUPAC Name(2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(CCC)[N+](C)(C)Oc1ccccc1C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C36H58NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-33(26-6-2)37(3,4)39-35-31-25-24-30-34(35)36(38)32-27-21-20-22-28-32;/h20-22,24-25,27-28,30-31,33H,5-19,23,26,29H2,1-4H3;1H/q+1;/p-1
InChIKeyZCVJHZNACCOYLY-UHFFFAOYSA-M
XLogP7.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.32
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide
CID 118452988
[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
CID 54446006
(2-nonan-4-ylphenyl)-phenylmethanone
CID 54511244
(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
[2-(2-hydroxydodecyl)phenyl]-phenylmethanone
CID 54510367
phenyl-(2-propoxyphenyl)methanone
CID 15556308
[18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide
CID 159817359
phenyl-(2-tridecylphenyl)methanone
CID 159151783
4-benzoyl-3-butoxybenzoic acid
CID 21440121
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
[2-(2-methoxyphenoxy)phenyl]-phenylmethanone
CID 157433245

Frequently Asked Questions

What is the IUPAC name of (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride?
The IUPAC name of (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride (CID 118453000) is (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride.
What is the SMILES notation for (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride?
The canonical SMILES for (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride is CCCCCCCCCCCCCCCCCC(CCC)[N+](C)(C)Oc1ccccc1C(=O)c1ccccc1.[Cl-].
What is the InChIKey of (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride?
The InChIKey is ZCVJHZNACCOYLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H58NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-33(26-6-2)37(3,4)39-35-31-25-24-30-34(35)36(38)32-27-21-20-22-28-32;/h20-22,24-25,27-28,30-31,33H,5-19,23,26,29H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride?
(2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride has a molecular weight of 572.32 g/mol, XLogP of 7.72, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride is sourced from PubChem (CID 118453000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).