1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium

C9H17N2O2S+ — CID 158970323

IUPAC1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCCS(C)(=O)=O)c1
InChIInChI=1S/C9H17N2O2S/c1-10-6-7-11(9-10)5-3-4-8-14(2,12)13/h6-7,9H,3-5,8H2,1-2H3/q+1
InChIKeyNODXQRBALTVADR-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.14
Rot. Bonds5

About 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium

1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium (PubChem CID 158970323) has the molecular formula C9H17N2O2S+ and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
PubChem CID158970323
Molecular FormulaC9H17N2O2S+
Molecular Weight217.31 g/mol
Exact Mass217.10
IUPAC Name1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCCS(C)(=O)=O)c1
InChIInChI=1S/C9H17N2O2S/c1-10-6-7-11(9-10)5-3-4-8-14(2,12)13/h6-7,9H,3-5,8H2,1-2H3/q+1
InChIKeyNODXQRBALTVADR-UHFFFAOYSA-N
XLogP0.14
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium (CID 158970323) is 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium is C[n+]1ccn(CCCCS(C)(=O)=O)c1.
What is the InChIKey of 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium?
The InChIKey is NODXQRBALTVADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O2S/c1-10-6-7-11(9-10)5-3-4-8-14(2,12)13/h6-7,9H,3-5,8H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium?
1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium has a molecular weight of 217.31 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium is sourced from PubChem (CID 158970323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).