prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate

C9H17N2O3S+ — CID 174993101

IUPACprop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate
SMILESC=CCOS(=O)(=O)[N+]1(CC)C=CN(C)C1
InChIInChI=1S/C9H17N2O3S/c1-4-8-14-15(12,13)11(5-2)7-6-10(3)9-11/h4,6-7H,1,5,8-9H2,2-3H3/q+1
InChIKeyJISPADGNYHZDPN-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.64
Rot. Bonds5

About prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate

prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate (PubChem CID 174993101) has the molecular formula C9H17N2O3S+ and a molecular weight of 233.31 g/mol. Its IUPAC name is prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate
PubChem CID174993101
Molecular FormulaC9H17N2O3S+
Molecular Weight233.31 g/mol
Exact Mass233.10
IUPAC Nameprop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate
SMILESC=CCOS(=O)(=O)[N+]1(CC)C=CN(C)C1
InChIInChI=1S/C9H17N2O3S/c1-4-8-14-15(12,13)11(5-2)7-6-10(3)9-11/h4,6-7H,1,5,8-9H2,2-3H3/q+1
InChIKeyJISPADGNYHZDPN-UHFFFAOYSA-N
XLogP0.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate
CID 173159447
1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite
CID 174671436
butyl 3-methyl-2H-imidazole-1-sulfonate
CID 174684803
propyl 3-ethyl-2H-imidazole-1-sulfonate
CID 174767507
propyl 3-ethenyl-2H-imidazole-1-sulfonate
CID 175190318
butyl 3-ethyl-2H-imidazole-1-sulfonate
CID 175275291
1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite
CID 174671437

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate?
The IUPAC name of prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate (CID 174993101) is prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate.
What is the SMILES notation for prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate?
The canonical SMILES for prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate is C=CCOS(=O)(=O)[N+]1(CC)C=CN(C)C1.
What is the InChIKey of prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate?
The InChIKey is JISPADGNYHZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O3S/c1-4-8-14-15(12,13)11(5-2)7-6-10(3)9-11/h4,6-7H,1,5,8-9H2,2-3H3/q+1.
What are the key properties of prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate?
prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate has a molecular weight of 233.31 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate is sourced from PubChem (CID 174993101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).