2-hydroxypentacosan-3-yl(trimethyl)azanium

C28H60NO+ — CID 175263061

IUPAC2-hydroxypentacosan-3-yl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(C)O)[N+](C)(C)C
InChIInChI=1S/C28H60NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(27(2)30)29(3,4)5/h27-28,30H,6-26H2,1-5H3/q+1
InChIKeyDLLFJIFFUNDLFI-UHFFFAOYSA-N
MW426.79 g/mol
LogP8.65
Rot. Bonds23

About 2-hydroxypentacosan-3-yl(trimethyl)azanium

2-hydroxypentacosan-3-yl(trimethyl)azanium (PubChem CID 175263061) has the molecular formula C28H60NO+ and a molecular weight of 426.79 g/mol. Its IUPAC name is 2-hydroxypentacosan-3-yl(trimethyl)azanium.

Molecular Properties

Compound Name2-hydroxypentacosan-3-yl(trimethyl)azanium
PubChem CID175263061
Molecular FormulaC28H60NO+
Molecular Weight426.79 g/mol
Exact Mass426.47
IUPAC Name2-hydroxypentacosan-3-yl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(C)O)[N+](C)(C)C
InChIInChI=1S/C28H60NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(27(2)30)29(3,4)5/h27-28,30H,6-26H2,1-5H3/q+1
InChIKeyDLLFJIFFUNDLFI-UHFFFAOYSA-N
XLogP8.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.79
LogP ≤ 58.65
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

docosan-2-yl(trimethyl)azanium
CID 141375855
icosan-2-yl(trimethyl)azanium chloride
CID 139396717
decan-2-yl(trimethyl)azanium chloride
CID 174768597
(2R,3S)-dodecane-2,3-diol
CID 163394646
(2R,3R)-3-methylpentadecan-2-ol
CID 94864867
trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide
CID 10277906
henicosan-2-ol
CID 14151023
octan-2-ol
CID 20083
docosan-2-ol
CID 14151025
CID 172691644
CID 172691644
heptane;heptan-2-ol
CID 157400640
(2S)-octadecan-2-ol
CID 25022019

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypentacosan-3-yl(trimethyl)azanium?
The IUPAC name of 2-hydroxypentacosan-3-yl(trimethyl)azanium (CID 175263061) is 2-hydroxypentacosan-3-yl(trimethyl)azanium.
What is the SMILES notation for 2-hydroxypentacosan-3-yl(trimethyl)azanium?
The canonical SMILES for 2-hydroxypentacosan-3-yl(trimethyl)azanium is CCCCCCCCCCCCCCCCCCCCCCC(C(C)O)[N+](C)(C)C.
What is the InChIKey of 2-hydroxypentacosan-3-yl(trimethyl)azanium?
The InChIKey is DLLFJIFFUNDLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(27(2)30)29(3,4)5/h27-28,30H,6-26H2,1-5H3/q+1.
What are the key properties of 2-hydroxypentacosan-3-yl(trimethyl)azanium?
2-hydroxypentacosan-3-yl(trimethyl)azanium has a molecular weight of 426.79 g/mol, XLogP of 8.65, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentacosan-3-yl(trimethyl)azanium is sourced from PubChem (CID 175263061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).