2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate

C10H16N2O3S — CID 87274291

IUPAC2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate
SMILESC=CCc1[nH]cc[n+]1CC=C.CS(=O)(=O)[O-]
InChIInChI=1S/C9H12N2.CH4O3S/c1-3-5-9-10-6-8-11(9)7-4-2;1-5(2,3)4/h3-4,6,8H,1-2,5,7H2;1H3,(H,2,3,4)
InChIKeyGOGAUZGYSOPBLJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.38
Rot. Bonds4

About 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate

2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate (PubChem CID 87274291) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate.

Molecular Properties

Compound Name2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate
PubChem CID87274291
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate
SMILESC=CCc1[nH]cc[n+]1CC=C.CS(=O)(=O)[O-]
InChIInChI=1S/C9H12N2.CH4O3S/c1-3-5-9-10-6-8-11(9)7-4-2;1-5(2,3)4/h3-4,6,8H,1-2,5,7H2;1H3,(H,2,3,4)
InChIKeyGOGAUZGYSOPBLJ-UHFFFAOYSA-N
XLogP0.38
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate?
The IUPAC name of 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate (CID 87274291) is 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate.
What is the SMILES notation for 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate?
The canonical SMILES for 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate is C=CCc1[nH]cc[n+]1CC=C.CS(=O)(=O)[O-].
What is the InChIKey of 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate?
The InChIKey is GOGAUZGYSOPBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.CH4O3S/c1-3-5-9-10-6-8-11(9)7-4-2;1-5(2,3)4/h3-4,6,8H,1-2,5,7H2;1H3,(H,2,3,4).
What are the key properties of 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate?
2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate has a molecular weight of 244.32 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate is sourced from PubChem (CID 87274291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).