1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid

C24H50N2O3S — CID 162017919

IUPAC1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)O.CCN1C=CN(C)C1
InChIInChI=1S/C18H38O3S.C6H12N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;1-3-8-5-4-7(2)6-8/h2-18H2,1H3,(H,19,20,21);4-5H,3,6H2,1-2H3
InChIKeyYUJAQXZVOIMESQ-UHFFFAOYSA-N
MW446.74 g/mol
LogP6.82
Rot. Bonds18

About 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid

1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid (PubChem CID 162017919) has the molecular formula C24H50N2O3S and a molecular weight of 446.74 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid
PubChem CID162017919
Molecular FormulaC24H50N2O3S
Molecular Weight446.74 g/mol
Exact Mass446.35
IUPAC Name1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)O.CCN1C=CN(C)C1
InChIInChI=1S/C18H38O3S.C6H12N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;1-3-8-5-4-7(2)6-8/h2-18H2,1H3,(H,19,20,21);4-5H,3,6H2,1-2H3
InChIKeyYUJAQXZVOIMESQ-UHFFFAOYSA-N
XLogP6.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid (CID 162017919) is 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCS(=O)(=O)O.CCN1C=CN(C)C1.
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid?
The InChIKey is YUJAQXZVOIMESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S.C6H12N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;1-3-8-5-4-7(2)6-8/h2-18H2,1H3,(H,19,20,21);4-5H,3,6H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid?
1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid has a molecular weight of 446.74 g/mol, XLogP of 6.82, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid is sourced from PubChem (CID 162017919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).