4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole

C29H48N2O3S — CID 175397953

IUPAC4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole
SMILESC=CN1C=CN(CCCCCCCCCCCCCCCC)C1.C=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H40N2.C8H8O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;1-2-7-3-5-8(6-4-7)12(9,10)11/h4,19-20H,2-3,5-18,21H2,1H3;2-6H,1H2,(H,9,10,11)
InChIKeyZWWHELWGTHGEMK-UHFFFAOYSA-N
MW504.78 g/mol
LogP8.23
Rot. Bonds18

About 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole

4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole (PubChem CID 175397953) has the molecular formula C29H48N2O3S and a molecular weight of 504.78 g/mol. Its IUPAC name is 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole.

Molecular Properties

Compound Name4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole
PubChem CID175397953
Molecular FormulaC29H48N2O3S
Molecular Weight504.78 g/mol
Exact Mass504.34
IUPAC Name4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole
SMILESC=CN1C=CN(CCCCCCCCCCCCCCCC)C1.C=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H40N2.C8H8O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;1-2-7-3-5-8(6-4-7)12(9,10)11/h4,19-20H,2-3,5-18,21H2,1H3;2-6H,1H2,(H,9,10,11)
InChIKeyZWWHELWGTHGEMK-UHFFFAOYSA-N
XLogP8.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 58.23
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 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole?
The IUPAC name of 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole (CID 175397953) is 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole.
What is the SMILES notation for 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole?
The canonical SMILES for 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole is C=CN1C=CN(CCCCCCCCCCCCCCCC)C1.C=Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole?
The InChIKey is ZWWHELWGTHGEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2.C8H8O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(4-2)21-23;1-2-7-3-5-8(6-4-7)12(9,10)11/h4,19-20H,2-3,5-18,21H2,1H3;2-6H,1H2,(H,9,10,11).
What are the key properties of 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole?
4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole has a molecular weight of 504.78 g/mol, XLogP of 8.23, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole is sourced from PubChem (CID 175397953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).