dimethyl-octadecyl-phenylmethoxyazanium chloride

C27H50ClNO — CID 174964259

IUPACdimethyl-octadecyl-phenylmethoxyazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)OCc1ccccc1.[Cl-]
InChIInChI=1S/C27H50NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)29-26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyFRLURQZAAXNHEI-UHFFFAOYSA-M
MW440.16 g/mol
LogP5.46
Rot. Bonds20

About dimethyl-octadecyl-phenylmethoxyazanium chloride

dimethyl-octadecyl-phenylmethoxyazanium chloride (PubChem CID 174964259) has the molecular formula C27H50ClNO and a molecular weight of 440.16 g/mol. Its IUPAC name is dimethyl-octadecyl-phenylmethoxyazanium chloride.

Molecular Properties

Compound Namedimethyl-octadecyl-phenylmethoxyazanium chloride
PubChem CID174964259
Molecular FormulaC27H50ClNO
Molecular Weight440.16 g/mol
Exact Mass439.36
IUPAC Namedimethyl-octadecyl-phenylmethoxyazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)OCc1ccccc1.[Cl-]
InChIInChI=1S/C27H50NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)29-26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyFRLURQZAAXNHEI-UHFFFAOYSA-M
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.16
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

benzyl-heptyl-dimethylazanium chloride
CID 23274918
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-phenylmethoxyazanium chloride?
The IUPAC name of dimethyl-octadecyl-phenylmethoxyazanium chloride (CID 174964259) is dimethyl-octadecyl-phenylmethoxyazanium chloride.
What is the SMILES notation for dimethyl-octadecyl-phenylmethoxyazanium chloride?
The canonical SMILES for dimethyl-octadecyl-phenylmethoxyazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)OCc1ccccc1.[Cl-].
What is the InChIKey of dimethyl-octadecyl-phenylmethoxyazanium chloride?
The InChIKey is FRLURQZAAXNHEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)29-26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-phenylmethoxyazanium chloride?
dimethyl-octadecyl-phenylmethoxyazanium chloride has a molecular weight of 440.16 g/mol, XLogP of 5.46, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-phenylmethoxyazanium chloride is sourced from PubChem (CID 174964259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).