1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate

C25H41NO4S — CID 139204571

IUPAC1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate
SMILESCCCCCCCCCCCCCCS(=O)(=O)[O-].O.c1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C14H30O3S.C11H10N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-14H2,1H3,(H,15,16,17);1-10H;1H2/q;+1;/p-1
InChIKeyIBLUBHVZFYQZEU-UHFFFAOYSA-M
MW451.67 g/mol
LogP5.37
Rot. Bonds14

About 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate

1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate (PubChem CID 139204571) has the molecular formula C25H41NO4S and a molecular weight of 451.67 g/mol. Its IUPAC name is 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate.

Molecular Properties

Compound Name1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate
PubChem CID139204571
Molecular FormulaC25H41NO4S
Molecular Weight451.67 g/mol
Exact Mass451.28
IUPAC Name1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate
SMILESCCCCCCCCCCCCCCS(=O)(=O)[O-].O.c1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C14H30O3S.C11H10N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-14H2,1H3,(H,15,16,17);1-10H;1H2/q;+1;/p-1
InChIKeyIBLUBHVZFYQZEU-UHFFFAOYSA-M
XLogP5.37
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.67
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;benzene;dodecane-1-sulfonate
CID 87709853
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
6-phenyldodecane-1-sulfonate
CID 100958077
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium;pentane-1-sulfonate;hydrate
CID 23693099
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741

Frequently Asked Questions

What is the IUPAC name of 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate?
The IUPAC name of 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate (CID 139204571) is 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate.
What is the SMILES notation for 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate?
The canonical SMILES for 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate is CCCCCCCCCCCCCCS(=O)(=O)[O-].O.c1ccc(-[n+]2ccccc2)cc1.
What is the InChIKey of 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate?
The InChIKey is IBLUBHVZFYQZEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O3S.C11H10N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-14H2,1H3,(H,15,16,17);1-10H;1H2/q;+1;/p-1.
What are the key properties of 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate?
1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate has a molecular weight of 451.67 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate is sourced from PubChem (CID 139204571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).