4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate

C14H20N4O3S — CID 14244821

IUPAC4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc(C)n[n+](N)n1
InChIInChI=1S/C9H12O3S.C5H9N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-3-5(2)8-9(6)7-4/h4-5H,1-3H3,(H,10,11,12);3H,1-2H3,(H2,6,7,8)/q;+1/p-1
InChIKeyWHSIBUNUSAISPT-UHFFFAOYSA-M
MW324.41 g/mol
LogP0.61
Rot. Bonds1

About 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate

4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 14244821) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID14244821
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc(C)n[n+](N)n1
InChIInChI=1S/C9H12O3S.C5H9N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-3-5(2)8-9(6)7-4/h4-5H,1-3H3,(H,10,11,12);3H,1-2H3,(H2,6,7,8)/q;+1/p-1
InChIKeyWHSIBUNUSAISPT-UHFFFAOYSA-M
XLogP0.61
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
CID 19591745
1,3-thiazole;2,4,6-trimethylbenzenesulfonate
CID 157407226
4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
CID 22220694
1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 86667816
5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 169278421
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
CID 134983801
azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 157197573
2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 175150056

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate (CID 14244821) is 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc(C)n[n+](N)n1.
What is the InChIKey of 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is WHSIBUNUSAISPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C5H9N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-3-5(2)8-9(6)7-4/h4-5H,1-3H3,(H,10,11,12);3H,1-2H3,(H2,6,7,8)/q;+1/p-1.
What are the key properties of 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate?
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 324.41 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 14244821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).