(2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide

C39H64BrNO2 — CID 118452988

IUPAC(2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCC)[N+](C)(C)Oc1ccccc1C(=O)c1ccccc1.[Br-]
InChIInChI=1S/C39H64NO2.BrH/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-26-32-36(31-25-10-8-6-2)40(3,4)42-38-34-28-27-33-37(38)39(41)35-29-23-22-24-30-35;/h22-24,27-30,33-34,36H,5-21,25-26,31-32H2,1-4H3;1H/q+1;/p-1
InChIKeyDLHJRAKEQPSTLL-UHFFFAOYSA-M
MW658.85 g/mol
LogP8.89
Rot. Bonds26

About (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide

(2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide (PubChem CID 118452988) has the molecular formula C39H64BrNO2 and a molecular weight of 658.85 g/mol. Its IUPAC name is (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide.

Molecular Properties

Compound Name(2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide
PubChem CID118452988
Molecular FormulaC39H64BrNO2
Molecular Weight658.85 g/mol
Exact Mass657.41
IUPAC Name(2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCC)[N+](C)(C)Oc1ccccc1C(=O)c1ccccc1.[Br-]
InChIInChI=1S/C39H64NO2.BrH/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-26-32-36(31-25-10-8-6-2)40(3,4)42-38-34-28-27-33-37(38)39(41)35-29-23-22-24-30-35;/h22-24,27-30,33-34,36H,5-21,25-26,31-32H2,1-4H3;1H/q+1;/p-1
InChIKeyDLHJRAKEQPSTLL-UHFFFAOYSA-M
XLogP8.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 58.89
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)-henicosan-4-yl-dimethylazanium chloride
CID 118453000
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CID 18769406
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
[2-(2-hydroxydodecyl)phenyl]-phenylmethanone
CID 54510367
(2-nonan-4-ylphenyl)-phenylmethanone
CID 54511244
phenyl-(2-propoxyphenyl)methanone
CID 15556308
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
[2-(2-hydroxydodecan-4-yl)phenyl]-phenylmethanone
CID 19975082

Frequently Asked Questions

What is the IUPAC name of (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide?
The IUPAC name of (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide (CID 118452988) is (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide.
What is the SMILES notation for (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide?
The canonical SMILES for (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide is CCCCCCCCCCCCCCCCCC(CCCCCC)[N+](C)(C)Oc1ccccc1C(=O)c1ccccc1.[Br-].
What is the InChIKey of (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide?
The InChIKey is DLHJRAKEQPSTLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H64NO2.BrH/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-26-32-36(31-25-10-8-6-2)40(3,4)42-38-34-28-27-33-37(38)39(41)35-29-23-22-24-30-35;/h22-24,27-30,33-34,36H,5-21,25-26,31-32H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide?
(2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide has a molecular weight of 658.85 g/mol, XLogP of 8.89, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide is sourced from PubChem (CID 118452988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).