pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate

C13H17N3O3S — CID 87356908

IUPACpyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(C)c1C.N[n+]1ccncc1
InChIInChI=1S/C9H12O3S.C4H6N3/c1-6-4-5-9(13(10,11)12)8(3)7(6)2;5-7-3-1-6-2-4-7/h4-5H,1-3H3,(H,10,11,12);1-4H,(H2,5,6)/q;+1/p-1
InChIKeyFNCIYDPWHDSHDU-UHFFFAOYSA-M
MW295.36 g/mol
LogP0.60
Rot. Bonds1

About pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate

pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate (PubChem CID 87356908) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate.

Molecular Properties

Compound Namepyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate
PubChem CID87356908
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namepyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(C)c1C.N[n+]1ccncc1
InChIInChI=1S/C9H12O3S.C4H6N3/c1-6-4-5-9(13(10,11)12)8(3)7(6)2;5-7-3-1-6-2-4-7/h4-5H,1-3H3,(H,10,11,12);1-4H,(H2,5,6)/q;+1/p-1
InChIKeyFNCIYDPWHDSHDU-UHFFFAOYSA-M
XLogP0.60
TPSA99.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate?
The IUPAC name of pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate (CID 87356908) is pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate.
What is the SMILES notation for pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate?
The canonical SMILES for pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(C)c1C.N[n+]1ccncc1.
What is the InChIKey of pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate?
The InChIKey is FNCIYDPWHDSHDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C4H6N3/c1-6-4-5-9(13(10,11)12)8(3)7(6)2;5-7-3-1-6-2-4-7/h4-5H,1-3H3,(H,10,11,12);1-4H,(H2,5,6)/q;+1/p-1.
What are the key properties of pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate?
pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate has a molecular weight of 295.36 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate is sourced from PubChem (CID 87356908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).