3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

C14H16Br2N2O3S — CID 138521650

IUPAC3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1cc(Br)cc(Br)c1
InChIInChI=1S/C9H12O3S.C5H5Br2N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;6-4-1-5(7)3-9(8)2-4/h4-5H,1-3H3,(H,10,11,12);1-3H,8H2/q;+1/p-1
InChIKeyFHXGUWFJWXFXSE-UHFFFAOYSA-M
MW452.17 g/mol
LogP2.73
Rot. Bonds1

About 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 138521650) has the molecular formula C14H16Br2N2O3S and a molecular weight of 452.17 g/mol. Its IUPAC name is 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID138521650
Molecular FormulaC14H16Br2N2O3S
Molecular Weight452.17 g/mol
Exact Mass449.92
IUPAC Name3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1cc(Br)cc(Br)c1
InChIInChI=1S/C9H12O3S.C5H5Br2N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;6-4-1-5(7)3-9(8)2-4/h4-5H,1-3H3,(H,10,11,12);1-3H,8H2/q;+1/p-1
InChIKeyFHXGUWFJWXFXSE-UHFFFAOYSA-M
XLogP2.73
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.17
LogP ≤ 52.73
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

4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
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
5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 169278421
azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 157197573
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
CID 19591745
2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate
CID 155301121
5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 154675263
4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
CID 22220694
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
CID 134983801

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (CID 138521650) is 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is FHXGUWFJWXFXSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C5H5Br2N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;6-4-1-5(7)3-9(8)2-4/h4-5H,1-3H3,(H,10,11,12);1-3H,8H2/q;+1/p-1.
What are the key properties of 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 452.17 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 138521650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).