3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid

C13H17Br2N4O3S+ — CID 175135698

IUPAC3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.Nc1c(Br)nc(Br)c[n+]1N
InChIInChI=1S/C9H12O3S.C4H4Br2N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-2-1-10(8)4(7)3(6)9-2/h4-5H,1-3H3,(H,10,11,12);1,7H,8H2/p+1
InChIKeyXPANCQUWYWUKKP-UHFFFAOYSA-O
MW469.18 g/mol
LogP2.05
Rot. Bonds1

About 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid

3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid (PubChem CID 175135698) has the molecular formula C13H17Br2N4O3S+ and a molecular weight of 469.18 g/mol. Its IUPAC name is 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
PubChem CID175135698
Molecular FormulaC13H17Br2N4O3S+
Molecular Weight469.18 g/mol
Exact Mass466.94
IUPAC Name3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.Nc1c(Br)nc(Br)c[n+]1N
InChIInChI=1S/C9H12O3S.C4H4Br2N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-2-1-10(8)4(7)3(6)9-2/h4-5H,1-3H3,(H,10,11,12);1,7H,8H2/p+1
InChIKeyXPANCQUWYWUKKP-UHFFFAOYSA-O
XLogP2.05
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.18
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid
CID 87492481
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175096770
2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid
CID 170062295
azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 157197573
2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid
CID 140828702
3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 175154402
imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 119056925
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 175757592
1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid
CID 88503223
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
trihydroxy-(2,4,6-trimethylphenyl)-λ4-sulfane
CID 90820463

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid (CID 175135698) is 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1.Nc1c(Br)nc(Br)c[n+]1N.
What is the InChIKey of 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is XPANCQUWYWUKKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12O3S.C4H4Br2N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-2-1-10(8)4(7)3(6)9-2/h4-5H,1-3H3,(H,10,11,12);1,7H,8H2/p+1.
What are the key properties of 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid?
3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 469.18 g/mol, XLogP of 2.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 175135698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).