[18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide

C36H58INO2 — CID 159817359

IUPAC[18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide
SMILESCCCC(CCCCCCCCCC[NH+](C)C)CCCCCCCOc1ccccc1C(=O)c1ccccc1.[I-]
InChIInChI=1S/C36H57NO2.HI/c1-4-23-32(24-15-10-7-5-6-8-12-21-30-37(2)3)25-16-11-9-13-22-31-39-35-29-20-19-28-34(35)36(38)33-26-17-14-18-27-33;/h14,17-20,26-29,32H,4-13,15-16,21-25,30-31H2,1-3H3;1H
InChIKeyNLUAEDLPVUHSQA-UHFFFAOYSA-N
MW663.77 g/mol
LogP5.71
Rot. Bonds24

About [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide

[18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide (PubChem CID 159817359) has the molecular formula C36H58INO2 and a molecular weight of 663.77 g/mol. Its IUPAC name is [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide
PubChem CID159817359
Molecular FormulaC36H58INO2
Molecular Weight663.77 g/mol
Exact Mass663.35
IUPAC Name[18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide
SMILESCCCC(CCCCCCCCCC[NH+](C)C)CCCCCCCOc1ccccc1C(=O)c1ccccc1.[I-]
InChIInChI=1S/C36H57NO2.HI/c1-4-23-32(24-15-10-7-5-6-8-12-21-30-37(2)3)25-16-11-9-13-22-31-39-35-29-20-19-28-34(35)36(38)33-26-17-14-18-27-33;/h14,17-20,26-29,32H,4-13,15-16,21-25,30-31H2,1-3H3;1H
InChIKeyNLUAEDLPVUHSQA-UHFFFAOYSA-N
XLogP5.71
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2-propoxyphenyl)methanone
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[2-(4-bromobutoxy)phenyl]-phenylmethanone
CID 12660376
(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
4-benzoyl-3-butoxybenzoic acid
CID 21440121
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide
CID 163558353
(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 154087814

Frequently Asked Questions

What is the IUPAC name of [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide?
The IUPAC name of [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide (CID 159817359) is [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide.
What is the SMILES notation for [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide?
The canonical SMILES for [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide is CCCC(CCCCCCCCCC[NH+](C)C)CCCCCCCOc1ccccc1C(=O)c1ccccc1.[I-].
What is the InChIKey of [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide?
The InChIKey is NLUAEDLPVUHSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO2.HI/c1-4-23-32(24-15-10-7-5-6-8-12-21-30-37(2)3)25-16-11-9-13-22-31-39-35-29-20-19-28-34(35)36(38)33-26-17-14-18-27-33;/h14,17-20,26-29,32H,4-13,15-16,21-25,30-31H2,1-3H3;1H.
What are the key properties of [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide?
[18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide has a molecular weight of 663.77 g/mol, XLogP of 5.71, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [18-(2-benzoylphenoxy)-11-propyloctadecyl]-dimethylazanium iodide is sourced from PubChem (CID 159817359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).