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

C15H20Br2N2O3S — CID 175757592

IUPAC2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
SMILESCC1=C(Br)C=CN(N)C1Br.Cc1cc(C)c(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C9H12O3S.C6H8Br2N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-5(7)2-3-10(9)6(4)8/h4-5H,1-3H3,(H,10,11,12);2-3,6H,9H2,1H3
InChIKeyBRMUCKHYNWOIDD-UHFFFAOYSA-N
MW468.21 g/mol
LogP3.94
Rot. Bonds1

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

2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid (PubChem CID 175757592) has the molecular formula C15H20Br2N2O3S and a molecular weight of 468.21 g/mol. Its IUPAC name is 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
PubChem CID175757592
Molecular FormulaC15H20Br2N2O3S
Molecular Weight468.21 g/mol
Exact Mass465.96
IUPAC Name2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
SMILESCC1=C(Br)C=CN(N)C1Br.Cc1cc(C)c(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C9H12O3S.C6H8Br2N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-5(7)2-3-10(9)6(4)8/h4-5H,1-3H3,(H,10,11,12);2-3,6H,9H2,1H3
InChIKeyBRMUCKHYNWOIDD-UHFFFAOYSA-N
XLogP3.94
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.21
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 175154402
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-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
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
5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967629
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
amino 2,4,6-trimethylbenzenesulfonate
CID 11830845
trihydroxy-(2,4,6-trimethylphenyl)-λ4-sulfane
CID 90820463
2-amino-1-(2,4,6-trimethylphenyl)sulfonylethanol
CID 117037386
amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate
CID 163939417

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid (CID 175757592) is 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid is CC1=C(Br)C=CN(N)C1Br.Cc1cc(C)c(S(=O)(=O)O)c(C)c1.
What is the InChIKey of 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is BRMUCKHYNWOIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C6H8Br2N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-5(7)2-3-10(9)6(4)8/h4-5H,1-3H3,(H,10,11,12);2-3,6H,9H2,1H3.
What are the key properties of 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid?
2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 468.21 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 175757592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).