2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate

C13H18N2O3S2 — CID 86649592

IUPAC2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1scc[n+]1N
InChIInChI=1S/C9H12O3S.C4H7N2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-6(5)2-3-7-4/h4-5H,1-3H3,(H,10,11,12);2-3H,5H2,1H3/q;+1/p-1
InChIKeyVNSOMIBQEQNELU-UHFFFAOYSA-M
MW314.43 g/mol
LogP1.57
Rot. Bonds1

About 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate

2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 86649592) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID86649592
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1scc[n+]1N
InChIInChI=1S/C9H12O3S.C4H7N2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-6(5)2-3-7-4/h4-5H,1-3H3,(H,10,11,12);2-3H,5H2,1H3/q;+1/p-1
InChIKeyVNSOMIBQEQNELU-UHFFFAOYSA-M
XLogP1.57
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.57
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-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate (CID 86649592) is 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1scc[n+]1N.
What is the InChIKey of 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is VNSOMIBQEQNELU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C4H7N2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-6(5)2-3-7-4/h4-5H,1-3H3,(H,10,11,12);2-3H,5H2,1H3/q;+1/p-1.
What are the key properties of 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate?
2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 314.43 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-thiazol-3-ium-3-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 86649592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).