hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium

C27H50NO+ — CID 122611057

IUPAChexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1C(C)O
InChIInChI=1S/C27H50NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(3,4)24-26-21-18-19-22-27(26)25(2)29/h18-19,21-22,25,29H,5-17,20,23-24H2,1-4H3/q+1
InChIKeyKYYPTDXBOLDDIT-UHFFFAOYSA-N
MW404.70 g/mol
LogP7.80
Rot. Bonds18

About hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium

hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium (PubChem CID 122611057) has the molecular formula C27H50NO+ and a molecular weight of 404.70 g/mol. Its IUPAC name is hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium
PubChem CID122611057
Molecular FormulaC27H50NO+
Molecular Weight404.70 g/mol
Exact Mass404.39
IUPAC Namehexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1C(C)O
InChIInChI=1S/C27H50NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(3,4)24-26-21-18-19-22-27(26)25(2)29/h18-19,21-22,25,29H,5-17,20,23-24H2,1-4H3/q+1
InChIKeyKYYPTDXBOLDDIT-UHFFFAOYSA-N
XLogP7.80
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 ≤ 57.80
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

decyl-[[2-(hydroxymethyl)phenyl]methyl]-dimethylazanium chloride
CID 141352392
dodecyl-dimethyl-(naphthalen-1-ylmethyl)azanium hydroxide
CID 88833984
(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride
CID 18541931
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium?
The IUPAC name of hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium (CID 122611057) is hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1C(C)O.
What is the InChIKey of hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium?
The InChIKey is KYYPTDXBOLDDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(3,4)24-26-21-18-19-22-27(26)25(2)29/h18-19,21-22,25,29H,5-17,20,23-24H2,1-4H3/q+1.
What are the key properties of hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium?
hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium has a molecular weight of 404.70 g/mol, XLogP of 7.80, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 122611057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).