hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium

C27H50NO+ — CID 102112051

IUPAChexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C27H50NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(3,4)25(2)27(29)26-22-19-18-20-23-26/h18-20,22-23,25,27,29H,5-17,21,24H2,1-4H3/q+1/t25-,27+/m0/s1
InChIKeyJWWTWFCAPLFXJR-AHKZPQOWSA-N
MW404.70 g/mol
LogP7.67
Rot. Bonds18

About hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium

hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium (PubChem CID 102112051) has the molecular formula C27H50NO+ and a molecular weight of 404.70 g/mol. Its IUPAC name is hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
PubChem CID102112051
Molecular FormulaC27H50NO+
Molecular Weight404.70 g/mol
Exact Mass404.39
IUPAC Namehexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C27H50NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(3,4)25(2)27(29)26-22-19-18-20-23-26/h18-20,22-23,25,27,29H,5-17,21,24H2,1-4H3/q+1/t25-,27+/m0/s1
InChIKeyJWWTWFCAPLFXJR-AHKZPQOWSA-N
XLogP7.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 57.67
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-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium
CID 139950603
dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
CID 139950584
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride
CID 174564822
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
hexadecyl-dimethyl-propan-2-ylazanium;styrene
CID 174526752
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide
CID 21149420

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The IUPAC name of hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium (CID 102112051) is hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The canonical SMILES for hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The InChIKey is JWWTWFCAPLFXJR-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H50NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(3,4)25(2)27(29)26-22-19-18-20-23-26/h18-20,22-23,25,27,29H,5-17,21,24H2,1-4H3/q+1/t25-,27+/m0/s1.
What are the key properties of hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium?
hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium has a molecular weight of 404.70 g/mol, XLogP of 7.67, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium is sourced from PubChem (CID 102112051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).