hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium

C27H50N+ — CID 151761205

IUPAChexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(C)c1ccccc1
InChIInChI=1S/C27H50N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(4,5)27(2,3)26-23-20-19-21-24-26/h19-21,23-24H,6-18,22,25H2,1-5H3/q+1
InChIKeyRQPHDDQFWSZFMZ-UHFFFAOYSA-N
MW388.70 g/mol
LogP8.48
Rot. Bonds17

About hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium

hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium (PubChem CID 151761205) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
PubChem CID151761205
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Namehexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(C)c1ccccc1
InChIInChI=1S/C27H50N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(4,5)27(2,3)26-23-20-19-21-24-26/h19-21,23-24H,6-18,22,25H2,1-5H3/q+1
InChIKeyRQPHDDQFWSZFMZ-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.48
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

tert-butylbenzene;hexane
CID 175254424
[diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide
CID 174405516
diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium
CID 175181780
2-phenyldecan-2-amine
CID 63408050
1,1-diphenyldodecan-1-amine
CID 19925745
methyl-phenyl-di(tridecyl)azanium
CID 90292596
dimethyl-octyl-phenylazanium
CID 54404840
2-phenylicosan-2-amine;hydrochloride
CID 173065845
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
diamino-hexyl-phenylazanium
CID 23322203

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium?
The IUPAC name of hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium (CID 151761205) is hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium.
What is the SMILES notation for hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium?
The canonical SMILES for hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)C(C)(C)c1ccccc1.
What is the InChIKey of hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium?
The InChIKey is RQPHDDQFWSZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(4,5)27(2,3)26-23-20-19-21-24-26/h19-21,23-24H,6-18,22,25H2,1-5H3/q+1.
What are the key properties of hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium?
hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium has a molecular weight of 388.70 g/mol, XLogP of 8.48, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium is sourced from PubChem (CID 151761205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).