hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium

C29H54NO+ — CID 172854240

IUPAChexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(CCO)c1ccccc1C
InChIInChI=1S/C29H54NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-30(4,5)29(3,24-26-31)28-23-20-19-22-27(28)2/h19-20,22-23,31H,6-18,21,24-26H2,1-5H3/q+1
InChIKeyYMCJNNPKKSRWSU-UHFFFAOYSA-N
MW432.76 g/mol
LogP8.15
Rot. Bonds19

About hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium

hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium (PubChem CID 172854240) has the molecular formula C29H54NO+ and a molecular weight of 432.76 g/mol. Its IUPAC name is hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium
PubChem CID172854240
Molecular FormulaC29H54NO+
Molecular Weight432.76 g/mol
Exact Mass432.42
IUPAC Namehexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(CCO)c1ccccc1C
InChIInChI=1S/C29H54NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-30(4,5)29(3,24-26-31)28-23-20-19-22-27(28)2/h19-20,22-23,31H,6-18,21,24-26H2,1-5H3/q+1
InChIKeyYMCJNNPKKSRWSU-UHFFFAOYSA-N
XLogP8.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.76
LogP ≤ 58.15
H-Bond Donors ≤ 51
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

dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride
CID 88518363
1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium
CID 174326743
octan-1-ol;1,2-xylene
CID 68579692
hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
CID 151761205
1-(2-chlorododecan-2-yl)-2-methylbenzene
CID 140998406
5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol
CID 162016479
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
[diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide
CID 174405516
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
hexadecyl-dimethyl-[5-(2-methylprop-2-enoylamino)-2-phenylpentan-2-yl]azanium
CID 88716465
1-methyl-2-(4-propylnonan-4-yl)benzene
CID 173020959

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium?
The IUPAC name of hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium (CID 172854240) is hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium?
The canonical SMILES for hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)C(C)(CCO)c1ccccc1C.
What is the InChIKey of hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium?
The InChIKey is YMCJNNPKKSRWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-30(4,5)29(3,24-26-31)28-23-20-19-22-27(28)2/h19-20,22-23,31H,6-18,21,24-26H2,1-5H3/q+1.
What are the key properties of hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium?
hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium has a molecular weight of 432.76 g/mol, XLogP of 8.15, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium is sourced from PubChem (CID 172854240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).