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

C13H18Br2N4O3S — CID 157197573

IUPACazane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N.Nc1[nH+]cc(Br)nc1Br
InChIInChI=1S/C9H12O3S.C4H3Br2N3.H3N/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-2-1-8-4(7)3(6)9-2;/h4-5H,1-3H3,(H,10,11,12);1H,(H2,7,8);1H3
InChIKeyUXKMAWBQOQZGBV-UHFFFAOYSA-N
MW470.19 g/mol
LogP2.68
Rot. Bonds1

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

azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 157197573) has the molecular formula C13H18Br2N4O3S and a molecular weight of 470.19 g/mol. Its IUPAC name is azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Nameazane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID157197573
Molecular FormulaC13H18Br2N4O3S
Molecular Weight470.19 g/mol
Exact Mass467.95
IUPAC Nameazane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N.Nc1[nH+]cc(Br)nc1Br
InChIInChI=1S/C9H12O3S.C4H3Br2N3.H3N/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-2-1-8-4(7)3(6)9-2;/h4-5H,1-3H3,(H,10,11,12);1H,(H2,7,8);1H3
InChIKeyUXKMAWBQOQZGBV-UHFFFAOYSA-N
XLogP2.68
TPSA145.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate (CID 157197573) is azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N.Nc1[nH+]cc(Br)nc1Br.
What is the InChIKey of azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is UXKMAWBQOQZGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C4H3Br2N3.H3N/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-2-1-8-4(7)3(6)9-2;/h4-5H,1-3H3,(H,10,11,12);1H,(H2,7,8);1H3.
What are the key properties of azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate?
azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 470.19 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 157197573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).