1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol

C26H48NOS+ — CID 19965969

IUPAC1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(O)C[n+]1ccccc1
InChIInChI=1S/C26H48NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-25-26(28)24-27-21-18-17-19-22-27/h17-19,21-22,26,28H,2-16,20,23-25H2,1H3/q+1
InChIKeyIMWNWAZCUCYWLP-UHFFFAOYSA-N
MW422.74 g/mol
LogP7.33
Rot. Bonds21

About 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol

1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol (PubChem CID 19965969) has the molecular formula C26H48NOS+ and a molecular weight of 422.74 g/mol. Its IUPAC name is 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol
PubChem CID19965969
Molecular FormulaC26H48NOS+
Molecular Weight422.74 g/mol
Exact Mass422.35
IUPAC Name1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(O)C[n+]1ccccc1
InChIInChI=1S/C26H48NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-25-26(28)24-27-21-18-17-19-22-27/h17-19,21-22,26,28H,2-16,20,23-25H2,1H3/q+1
InChIKeyIMWNWAZCUCYWLP-UHFFFAOYSA-N
XLogP7.33
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 57.33
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_1', 'substructure': 'N/A'}

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Related Compounds

1-(tetradecylsulfanylmethyl)pyridin-1-ium
CID 12639991
(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
CID 11123044
[(2S)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158206
[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158205
1-propylsulfanyloctan-2-ol
CID 65130128
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol
CID 131846529
(2R,3S,4S,5R)-6-nonylsulfanylhexane-1,2,3,4,5-pentol
CID 22212789
(2S,3R,4R)-5-decylsulfanylpentane-1,2,3,4-tetrol
CID 175685092
1-pyridin-1-ium-1-yldodecane-3,5-diol bromide
CID 19880247
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532

Frequently Asked Questions

What is the IUPAC name of 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol?
The IUPAC name of 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol (CID 19965969) is 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol.
What is the SMILES notation for 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol?
The canonical SMILES for 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol is CCCCCCCCCCCCCCCCCCSCC(O)C[n+]1ccccc1.
What is the InChIKey of 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol?
The InChIKey is IMWNWAZCUCYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-25-26(28)24-27-21-18-17-19-22-27/h17-19,21-22,26,28H,2-16,20,23-25H2,1H3/q+1.
What are the key properties of 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol?
1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol has a molecular weight of 422.74 g/mol, XLogP of 7.33, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol is sourced from PubChem (CID 19965969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).