(4-benzoylphenyl)methyl-dimethyl-octadecylazanium

C34H54NO+ — CID 102045081

IUPAC(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C34H54NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-35(2,3)30-31-25-27-33(28-26-31)34(36)32-23-20-19-21-24-32/h19-21,23-28H,4-18,22,29-30H2,1-3H3/q+1
InChIKeyJBXWCOOAQSFZPE-UHFFFAOYSA-N
MW492.81 g/mol
LogP9.76
Rot. Bonds21

About (4-benzoylphenyl)methyl-dimethyl-octadecylazanium

(4-benzoylphenyl)methyl-dimethyl-octadecylazanium (PubChem CID 102045081) has the molecular formula C34H54NO+ and a molecular weight of 492.81 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
PubChem CID102045081
Molecular FormulaC34H54NO+
Molecular Weight492.81 g/mol
Exact Mass492.42
IUPAC Name(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C34H54NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-35(2,3)30-31-25-27-33(28-26-31)34(36)32-23-20-19-21-24-32/h19-21,23-28H,4-18,22,29-30H2,1-3H3/q+1
InChIKeyJBXWCOOAQSFZPE-UHFFFAOYSA-N
XLogP9.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
CID 174747093
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-dimethyl-octadecylazanium?
The IUPAC name of (4-benzoylphenyl)methyl-dimethyl-octadecylazanium (CID 102045081) is (4-benzoylphenyl)methyl-dimethyl-octadecylazanium.
What is the SMILES notation for (4-benzoylphenyl)methyl-dimethyl-octadecylazanium?
The canonical SMILES for (4-benzoylphenyl)methyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl)methyl-dimethyl-octadecylazanium?
The InChIKey is JBXWCOOAQSFZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-35(2,3)30-31-25-27-33(28-26-31)34(36)32-23-20-19-21-24-32/h19-21,23-28H,4-18,22,29-30H2,1-3H3/q+1.
What are the key properties of (4-benzoylphenyl)methyl-dimethyl-octadecylazanium?
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium has a molecular weight of 492.81 g/mol, XLogP of 9.76, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-dimethyl-octadecylazanium is sourced from PubChem (CID 102045081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).