2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

C15H21N3O3S — CID 12633433

IUPAC2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1c[n+](N)c(C)cn1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C6H10N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-5-4-9(7)6(2)3-8-5/h4-5H,1-3H3,(H,10,11,12);3-4H,1-2H3,(H2,7,8)/q;+1/p-1
InChIKeyGZAYRQYFNCUALX-UHFFFAOYSA-M
MW323.42 g/mol
LogP1.22
Rot. Bonds1

About 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 12633433) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID12633433
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1c[n+](N)c(C)cn1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C6H10N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-5-4-9(7)6(2)3-8-5/h4-5H,1-3H3,(H,10,11,12);3-4H,1-2H3,(H2,7,8)/q;+1/p-1
InChIKeyGZAYRQYFNCUALX-UHFFFAOYSA-M
XLogP1.22
TPSA99.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (CID 12633433) is 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is Cc1c[n+](N)c(C)cn1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is GZAYRQYFNCUALX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C6H10N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-5-4-9(7)6(2)3-8-5/h4-5H,1-3H3,(H,10,11,12);3-4H,1-2H3,(H2,7,8)/q;+1/p-1.
What are the key properties of 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 323.42 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 12633433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).