1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate

C10H16N2O3S — CID 88536917

IUPAC1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].C=CCn1cc[n+](C)c1
InChIInChI=1S/C7H11N2.C3H6O3S/c1-3-4-9-6-5-8(2)7-9;1-2-3-7(4,5)6/h3,5-7H,1,4H2,2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyNSYVLLZTEVOHAH-UHFFFAOYSA-M
MW244.32 g/mol
LogP0.22
Rot. Bonds4

About 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate

1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate (PubChem CID 88536917) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate
PubChem CID88536917
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].C=CCn1cc[n+](C)c1
InChIInChI=1S/C7H11N2.C3H6O3S/c1-3-4-9-6-5-8(2)7-9;1-2-3-7(4,5)6/h3,5-7H,1,4H2,2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyNSYVLLZTEVOHAH-UHFFFAOYSA-M
XLogP0.22
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroalumanuide
CID 87314855
1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide
CID 175102109
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
CID 88537402
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
sodium;ethene;prop-2-ene-1-sulfonate
CID 174838535
3-methylimidazol-3-ium-1-sulfonate
CID 4208971
1-(3-fluoroprop-2-enyl)-3-methylimidazol-3-ium
CID 173056791
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate
CID 87189464

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate?
The IUPAC name of 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate (CID 88536917) is 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate.
What is the SMILES notation for 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate?
The canonical SMILES for 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].C=CCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate?
The InChIKey is NSYVLLZTEVOHAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N2.C3H6O3S/c1-3-4-9-6-5-8(2)7-9;1-2-3-7(4,5)6/h3,5-7H,1,4H2,2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate?
1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate has a molecular weight of 244.32 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 88536917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).