trimethyl(1-phenyloctadecyl)azanium chloride

C27H50ClN — CID 21424302

IUPACtrimethyl(1-phenyloctadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C27H50N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(28(2,3)4)26-23-20-19-21-24-26;/h19-21,23-24,27H,5-18,22,25H2,1-4H3;1H/q+1;/p-1
InChIKeyXMQRKORMVTTZRV-UHFFFAOYSA-M
MW424.16 g/mol
LogP5.70
Rot. Bonds18

About trimethyl(1-phenyloctadecyl)azanium chloride

trimethyl(1-phenyloctadecyl)azanium chloride (PubChem CID 21424302) has the molecular formula C27H50ClN and a molecular weight of 424.16 g/mol. Its IUPAC name is trimethyl(1-phenyloctadecyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(1-phenyloctadecyl)azanium chloride
PubChem CID21424302
Molecular FormulaC27H50ClN
Molecular Weight424.16 g/mol
Exact Mass423.36
IUPAC Nametrimethyl(1-phenyloctadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C27H50N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(28(2,3)4)26-23-20-19-21-24-26;/h19-21,23-24,27H,5-18,22,25H2,1-4H3;1H/q+1;/p-1
InChIKeyXMQRKORMVTTZRV-UHFFFAOYSA-M
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

trimethyl(1-phenyloctadecyl)azanium
CID 21424303
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
dimethyl-phenyl-(1-phenyldecyl)azanium
CID 158496096
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
acetamido-dimethyl-(1-phenyltridecyl)azanium
CID 88671794
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357

Frequently Asked Questions

What is the IUPAC name of trimethyl(1-phenyloctadecyl)azanium chloride?
The IUPAC name of trimethyl(1-phenyloctadecyl)azanium chloride (CID 21424302) is trimethyl(1-phenyloctadecyl)azanium chloride.
What is the SMILES notation for trimethyl(1-phenyloctadecyl)azanium chloride?
The canonical SMILES for trimethyl(1-phenyloctadecyl)azanium chloride is CCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl(1-phenyloctadecyl)azanium chloride?
The InChIKey is XMQRKORMVTTZRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(28(2,3)4)26-23-20-19-21-24-26;/h19-21,23-24,27H,5-18,22,25H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(1-phenyloctadecyl)azanium chloride?
trimethyl(1-phenyloctadecyl)azanium chloride has a molecular weight of 424.16 g/mol, XLogP of 5.70, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(1-phenyloctadecyl)azanium chloride is sourced from PubChem (CID 21424302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).