2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

C16H22N2O3S — CID 12887724

IUPAC2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc[n+](N)c1C
InChIInChI=1S/C9H12O3S.C7H11N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-6-4-3-5-9(8)7(6)2/h4-5H,1-3H3,(H,10,11,12);3-5H,8H2,1-2H3/q;+1/p-1
InChIKeyDORNQFYPCDGRCS-UHFFFAOYSA-M
MW322.43 g/mol
LogP1.82
Rot. Bonds1

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

2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 12887724) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID12887724
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc[n+](N)c1C
InChIInChI=1S/C9H12O3S.C7H11N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-6-4-3-5-9(8)7(6)2/h4-5H,1-3H3,(H,10,11,12);3-5H,8H2,1-2H3/q;+1/p-1
InChIKeyDORNQFYPCDGRCS-UHFFFAOYSA-M
XLogP1.82
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
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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Related Compounds

5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 175150056
2,6-dimethylbenzenesulfonate
CID 3015432
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780
1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 86667816
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
CID 22220694
7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate
CID 90467560
2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
CID 19591745

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (CID 12887724) is 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc[n+](N)c1C.
What is the InChIKey of 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is DORNQFYPCDGRCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C7H11N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-6-4-3-5-9(8)7(6)2/h4-5H,1-3H3,(H,10,11,12);3-5H,8H2,1-2H3/q;+1/p-1.
What are the key properties of 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 322.43 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 12887724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).