methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium

C8H18N2O3S — CID 77134620

IUPACmethanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium
SMILESCCCN1C=C[NH+](C)C1.CS(=O)(=O)[O-]
InChIInChI=1S/C7H14N2.CH4O3S/c1-3-4-9-6-5-8(2)7-9;1-5(2,3)4/h5-6H,3-4,7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGPJMFSUXLZGWOB-UHFFFAOYSA-N
MW222.31 g/mol
LogP-1.18
Rot. Bonds2

About methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium

methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium (PubChem CID 77134620) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium.

Molecular Properties

Compound Namemethanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium
PubChem CID77134620
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Namemethanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium
SMILESCCCN1C=C[NH+](C)C1.CS(=O)(=O)[O-]
InChIInChI=1S/C7H14N2.CH4O3S/c1-3-4-9-6-5-8(2)7-9;1-5(2,3)4/h5-6H,3-4,7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGPJMFSUXLZGWOB-UHFFFAOYSA-N
XLogP-1.18
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium?
The IUPAC name of methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium (CID 77134620) is methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium.
What is the SMILES notation for methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium?
The canonical SMILES for methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium is CCCN1C=C[NH+](C)C1.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium?
The InChIKey is GPJMFSUXLZGWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.CH4O3S/c1-3-4-9-6-5-8(2)7-9;1-5(2,3)4/h5-6H,3-4,7H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium?
methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium has a molecular weight of 222.31 g/mol, XLogP of -1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium is sourced from PubChem (CID 77134620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).