1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

C13H23N2O5S+ — CID 175840300

IUPAC1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCCS(=O)(=O)O.CCn1cc[n+](C)c1
InChIInChI=1S/C7H12O5S.C6H11N2/c1-6(2)7(8)12-4-3-5-13(9,10)11;1-3-8-5-4-7(2)6-8/h1,3-5H2,2H3,(H,9,10,11);4-6H,3H2,1-2H3/q;+1
InChIKeyQBCGAMZAHIQXBA-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.72
Rot. Bonds6

About 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid (PubChem CID 175840300) has the molecular formula C13H23N2O5S+ and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
PubChem CID175840300
Molecular FormulaC13H23N2O5S+
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCCS(=O)(=O)O.CCn1cc[n+](C)c1
InChIInChI=1S/C7H12O5S.C6H11N2/c1-6(2)7(8)12-4-3-5-13(9,10)11;1-3-8-5-4-7(2)6-8/h1,3-5H2,2H3,(H,9,10,11);4-6H,3H2,1-2H3/q;+1
InChIKeyQBCGAMZAHIQXBA-UHFFFAOYSA-N
XLogP0.72
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 131887624
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 87059909
2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide
CID 144847445
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
azane;2-hydroxyethyl 2-methylprop-2-enoate;propane-1-sulfonic acid
CID 174612493
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid (CID 175840300) is 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid is C=C(C)C(=O)OCCCS(=O)(=O)O.CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The InChIKey is QBCGAMZAHIQXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S.C6H11N2/c1-6(2)7(8)12-4-3-5-13(9,10)11;1-3-8-5-4-7(2)6-8/h1,3-5H2,2H3,(H,9,10,11);4-6H,3H2,1-2H3/q;+1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid has a molecular weight of 319.40 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 175840300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).