3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid

C13H14Br2N3O3S+ — CID 87492481

IUPAC3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1-c1c(Br)nc(Br)c[n+]1N
InChIInChI=1S/C13H13Br2N3O3S/c1-6-4-7(2)12(22(19,20)21)8(3)10(6)11-13(15)17-9(14)5-18(11)16/h4-5H,1-3H3,(H2-,16,17,19,20,21)/p+1
InChIKeyCYZACJSIMCLAKW-UHFFFAOYSA-O
MW452.15 g/mol
LogP2.45
Rot. Bonds2

About 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid

3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 87492481) has the molecular formula C13H14Br2N3O3S+ and a molecular weight of 452.15 g/mol. Its IUPAC name is 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid
PubChem CID87492481
Molecular FormulaC13H14Br2N3O3S+
Molecular Weight452.15 g/mol
Exact Mass449.91
IUPAC Name3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1-c1c(Br)nc(Br)c[n+]1N
InChIInChI=1S/C13H13Br2N3O3S/c1-6-4-7(2)12(22(19,20)21)8(3)10(6)11-13(15)17-9(14)5-18(11)16/h4-5H,1-3H3,(H2-,16,17,19,20,21)/p+1
InChIKeyCYZACJSIMCLAKW-UHFFFAOYSA-O
XLogP2.45
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.15
LogP ≤ 52.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid (CID 87492481) is 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1-c1c(Br)nc(Br)c[n+]1N.
What is the InChIKey of 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is CYZACJSIMCLAKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13Br2N3O3S/c1-6-4-7(2)12(22(19,20)21)8(3)10(6)11-13(15)17-9(14)5-18(11)16/h4-5H,1-3H3,(H2-,16,17,19,20,21)/p+1.
What are the key properties of 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid?
3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 452.15 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 87492481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).