[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium

C14H32NOS+ — CID 98158205

IUPAC[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
SMILESCCCCCCCCSC[C@H](O)C[N+](C)(C)C
InChIInChI=1S/C14H32NOS/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4/h14,16H,5-13H2,1-4H3/q+1/t14-/m1/s1
InChIKeyZDJORJYPAHIRTE-CQSZACIVSA-N
MW262.48 g/mol
LogP3.15
Rot. Bonds11

About [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium

[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium (PubChem CID 98158205) has the molecular formula C14H32NOS+ and a molecular weight of 262.48 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
PubChem CID98158205
Molecular FormulaC14H32NOS+
Molecular Weight262.48 g/mol
Exact Mass262.22
IUPAC Name[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
SMILESCCCCCCCCSC[C@H](O)C[N+](C)(C)C
InChIInChI=1S/C14H32NOS/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4/h14,16H,5-13H2,1-4H3/q+1/t14-/m1/s1
InChIKeyZDJORJYPAHIRTE-CQSZACIVSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[(2S)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158206
2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium
CID 54542413
1-propylsulfanyloctan-2-ol
CID 65130128
(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
CID 11123044
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
3-dodecylsulfanyl-2-methylpropan-1-ol
CID 66103592
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 103912157
1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol
CID 19965969
1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 70616979
1-hexylsulfanylicosane
CID 87077585
1-octadecylsulfanyloctacosane
CID 87077538

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium?
The IUPAC name of [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium (CID 98158205) is [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium is CCCCCCCCSC[C@H](O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium?
The InChIKey is ZDJORJYPAHIRTE-CQSZACIVSA-N. The full InChI is InChI=1S/C14H32NOS/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4/h14,16H,5-13H2,1-4H3/q+1/t14-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium?
[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium has a molecular weight of 262.48 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium is sourced from PubChem (CID 98158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).