1-octadecylpyridin-1-ium;sulfuric acid

C23H44NO4S+ — CID 67927856

IUPAC1-octadecylpyridin-1-ium;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C23H42N.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-5(2,3)4/h17,19-20,22-23H,2-16,18,21H2,1H3;(H2,1,2,3,4)/q+1;
InChIKeyXMXNCHFLIKWXPJ-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.58
Rot. Bonds17

About 1-octadecylpyridin-1-ium;sulfuric acid

1-octadecylpyridin-1-ium;sulfuric acid (PubChem CID 67927856) has the molecular formula C23H44NO4S+ and a molecular weight of 430.68 g/mol. Its IUPAC name is 1-octadecylpyridin-1-ium;sulfuric acid.

Molecular Properties

Compound Name1-octadecylpyridin-1-ium;sulfuric acid
PubChem CID67927856
Molecular FormulaC23H44NO4S+
Molecular Weight430.68 g/mol
Exact Mass430.30
IUPAC Name1-octadecylpyridin-1-ium;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C23H42N.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-5(2,3)4/h17,19-20,22-23H,2-16,18,21H2,1H3;(H2,1,2,3,4)/q+1;
InChIKeyXMXNCHFLIKWXPJ-UHFFFAOYSA-N
XLogP6.58
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.58
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449

Frequently Asked Questions

What is the IUPAC name of 1-octadecylpyridin-1-ium;sulfuric acid?
The IUPAC name of 1-octadecylpyridin-1-ium;sulfuric acid (CID 67927856) is 1-octadecylpyridin-1-ium;sulfuric acid.
What is the SMILES notation for 1-octadecylpyridin-1-ium;sulfuric acid?
The canonical SMILES for 1-octadecylpyridin-1-ium;sulfuric acid is CCCCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 1-octadecylpyridin-1-ium;sulfuric acid?
The InChIKey is XMXNCHFLIKWXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-5(2,3)4/h17,19-20,22-23H,2-16,18,21H2,1H3;(H2,1,2,3,4)/q+1;.
What are the key properties of 1-octadecylpyridin-1-ium;sulfuric acid?
1-octadecylpyridin-1-ium;sulfuric acid has a molecular weight of 430.68 g/mol, XLogP of 6.58, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecylpyridin-1-ium;sulfuric acid is sourced from PubChem (CID 67927856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).