4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium

C14H18N2O3S — CID 122691152

IUPAC4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium
SMILESCc1c[n+](C)c(C)cn1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H11N2.C7H8O3S/c1-6-5-9(3)7(2)4-8-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIUJWNUTYEQIUNA-UHFFFAOYSA-M
MW294.38 g/mol
LogP1.42
Rot. Bonds1

About 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium

4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium (PubChem CID 122691152) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium
PubChem CID122691152
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium
SMILESCc1c[n+](C)c(C)cn1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H11N2.C7H8O3S/c1-6-5-9(3)7(2)4-8-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIUJWNUTYEQIUNA-UHFFFAOYSA-M
XLogP1.42
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium (CID 122691152) is 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium is Cc1c[n+](C)c(C)cn1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium?
The InChIKey is IUJWNUTYEQIUNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N2.C7H8O3S/c1-6-5-9(3)7(2)4-8-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium?
4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium has a molecular weight of 294.38 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium is sourced from PubChem (CID 122691152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).