3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid

C14H18Br2N2O3S — CID 175154402

IUPAC3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.NN1C=C(Br)C=C(Br)C1
InChIInChI=1S/C9H12O3S.C5H6Br2N2/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);1-2H,3,8H2
InChIKeyCKJFMBAWYKSTSW-UHFFFAOYSA-N
MW454.18 g/mol
LogP3.55
Rot. Bonds1

About 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid

3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid (PubChem CID 175154402) has the molecular formula C14H18Br2N2O3S and a molecular weight of 454.18 g/mol. Its IUPAC name is 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
PubChem CID175154402
Molecular FormulaC14H18Br2N2O3S
Molecular Weight454.18 g/mol
Exact Mass451.94
IUPAC Name3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.NN1C=C(Br)C=C(Br)C1
InChIInChI=1S/C9H12O3S.C5H6Br2N2/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);1-2H,3,8H2
InChIKeyCKJFMBAWYKSTSW-UHFFFAOYSA-N
XLogP3.55
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.18
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 175757592
imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 119056925
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175096770
3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175135698
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
trihydroxy-(2,4,6-trimethylphenyl)-λ4-sulfane
CID 90820463
6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid
CID 19377122
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 175504183
2-amino-1-(2,4,6-trimethylphenyl)sulfonylethanol
CID 117037386
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid
CID 88503223
5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967629

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid (CID 175154402) is 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1.NN1C=C(Br)C=C(Br)C1.
What is the InChIKey of 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is CKJFMBAWYKSTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C5H6Br2N2/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);1-2H,3,8H2.
What are the key properties of 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid?
3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 454.18 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 175154402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).