4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate

C79H108N10O26S8 — CID 167541636

IUPAC4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate
SMILESC=Cc1cc[n+](CC(O)CS(=O)(=O)[O-])cc1.C=Cc1cc[n+](CCCCS(=O)(=O)[O-])cc1.C=Cc1cc[n+](CCCS(=O)(=O)[O-])cc1.C=Cc1cccc[n+]1CC(O)CS(=O)(=O)[O-].C=Cc1cccc[n+]1CCCCS(=O)(=O)[O-].C=Cc1cccc[n+]1CCCS(=O)(=O)[O-].C=Cn1cc[n+](CCCCS(=O)(=O)[O-])c1.C=Cn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/2C11H15NO3S.2C10H13NO4S.2C10H13NO3S.C9H14N2O3S.C8H12N2O3S/c1-2-11-5-8-12(9-6-11)7-3-4-10-16(13,14)15;1-2-11-7-3-4-8-12(11)9-5-6-10-16(13,14)15;1-2-9-3-5-11(6-4-9)7-10(12)8-16(13,14)15;1-2-9-5-3-4-6-11(9)7-10(12)8-16(13,14)15;1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14;1-2-10-6-3-4-7-11(10)8-5-9-15(12,13)14;1-2-10-6-7-11(9-10)5-3-4-8-15(12,13)14;1-2-9-5-6-10(8-9)4-3-7-14(11,12)13/h2,5-6,8-9H,1,3-4,7,10H2;2-4,7-8H,1,5-6,9-10H2;2*2-6,10,12H,1,7-8H2;2,4-5,7-8H,1,3,6,9H2;2-4,6-7H,1,5,8-9H2;2,6-7,9H,1,3-5,8H2;2,5-6,8H,1,3-4,7H2
InChIKeyBGRBAZSUSNIRJK-UHFFFAOYSA-N
MW1870.31 g/mol
LogP2.05
Rot. Bonds43

About 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate

4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 167541636) has the molecular formula C79H108N10O26S8 and a molecular weight of 1870.31 g/mol. Its IUPAC name is 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate
PubChem CID167541636
Molecular FormulaC79H108N10O26S8
Molecular Weight1870.31 g/mol
Exact Mass1868.52
IUPAC Name4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate
SMILESC=Cc1cc[n+](CC(O)CS(=O)(=O)[O-])cc1.C=Cc1cc[n+](CCCCS(=O)(=O)[O-])cc1.C=Cc1cc[n+](CCCS(=O)(=O)[O-])cc1.C=Cc1cccc[n+]1CC(O)CS(=O)(=O)[O-].C=Cc1cccc[n+]1CCCCS(=O)(=O)[O-].C=Cc1cccc[n+]1CCCS(=O)(=O)[O-].C=Cn1cc[n+](CCCCS(=O)(=O)[O-])c1.C=Cn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/2C11H15NO3S.2C10H13NO4S.2C10H13NO3S.C9H14N2O3S.C8H12N2O3S/c1-2-11-5-8-12(9-6-11)7-3-4-10-16(13,14)15;1-2-11-7-3-4-8-12(11)9-5-6-10-16(13,14)15;1-2-9-3-5-11(6-4-9)7-10(12)8-16(13,14)15;1-2-9-5-3-4-6-11(9)7-10(12)8-16(13,14)15;1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14;1-2-10-6-3-4-7-11(10)8-5-9-15(12,13)14;1-2-10-6-7-11(9-10)5-3-4-8-15(12,13)14;1-2-9-5-6-10(8-9)4-3-7-14(11,12)13/h2,5-6,8-9H,1,3-4,7,10H2;2-4,7-8H,1,5-6,9-10H2;2*2-6,10,12H,1,7-8H2;2,4-5,7-8H,1,3,6,9H2;2-4,6-7H,1,5,8-9H2;2,6-7,9H,1,3-5,8H2;2,5-6,8H,1,3-4,7H2
InChIKeyBGRBAZSUSNIRJK-UHFFFAOYSA-N
XLogP2.05
TPSA538.96 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds43
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001870.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

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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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate (CID 167541636) is 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate is C=Cc1cc[n+](CC(O)CS(=O)(=O)[O-])cc1.C=Cc1cc[n+](CCCCS(=O)(=O)[O-])cc1.C=Cc1cc[n+](CCCS(=O)(=O)[O-])cc1.C=Cc1cccc[n+]1CC(O)CS(=O)(=O)[O-].C=Cc1cccc[n+]1CCCCS(=O)(=O)[O-].C=Cc1cccc[n+]1CCCS(=O)(=O)[O-].C=Cn1cc[n+](CCCCS(=O)(=O)[O-])c1.C=Cn1cc[n+](CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is BGRBAZSUSNIRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15NO3S.2C10H13NO4S.2C10H13NO3S.C9H14N2O3S.C8H12N2O3S/c1-2-11-5-8-12(9-6-11)7-3-4-10-16(13,14)15;1-2-11-7-3-4-8-12(11)9-5-6-10-16(13,14)15;1-2-9-3-5-11(6-4-9)7-10(12)8-16(13,14)15;1-2-9-5-3-4-6-11(9)7-10(12)8-16(13,14)15;1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14;1-2-10-6-3-4-7-11(10)8-5-9-15(12,13)14;1-2-10-6-7-11(9-10)5-3-4-8-15(12,13)14;1-2-9-5-6-10(8-9)4-3-7-14(11,12)13/h2,5-6,8-9H,1,3-4,7,10H2;2-4,7-8H,1,5-6,9-10H2;2*2-6,10,12H,1,7-8H2;2,4-5,7-8H,1,3,6,9H2;2-4,6-7H,1,5,8-9H2;2,6-7,9H,1,3-5,8H2;2,5-6,8H,1,3-4,7H2.
What are the key properties of 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate?
4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 1870.31 g/mol, XLogP of 2.05, 43 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethenylimidazol-1-ium-1-yl)butane-1-sulfonate;3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate;4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonate;3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate;3-(4-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 167541636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).