pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

C13H17N3O3S — CID 12633442

IUPACpyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1ccccn1
InChIInChI=1S/C9H12O3S.C4H6N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-7-4-2-1-3-6-7/h4-5H,1-3H3,(H,10,11,12);1-4H,(H2,5,6)/q;+1/p-1
InChIKeyQMJRRGHNNTWMRD-UHFFFAOYSA-M
MW295.36 g/mol
LogP0.60
Rot. Bonds1

About pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 12633442) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namepyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID12633442
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namepyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1ccccn1
InChIInChI=1S/C9H12O3S.C4H6N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-7-4-2-1-3-6-7/h4-5H,1-3H3,(H,10,11,12);1-4H,(H2,5,6)/q;+1/p-1
InChIKeyQMJRRGHNNTWMRD-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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Related Compounds

2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6399315
4-(Trifluoromethyl)pyridazin-1-ium-1,6-diamine;2,4,6-trimethylbenzenesulfonate
CID 140307563
2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6413209
4-[(4-Methylphenyl)sulfonylmethyl]pyridazine
CID 15210875
4-fluoro-2,6-dimethyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 107327589
1-(mesitylsulfonyl)-3-methyl-1H-pyrazole
CID 976679
N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide
CID 58908169
2-Pyridazin-3-ylbenzenesulfonamide
CID 66905558
3-(4-Methylphenyl)sulfonylpyridazine
CID 70131415
N-(5-chloropyridazin-1-ium-1-yl)-4-methyl-2-phenylbenzenesulfonamide perchlorate
CID 88819691
2-Pyridazin-4-ylbenzenesulfonamide
CID 117653302
Pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate
CID 141309451

Frequently Asked Questions

What is the IUPAC name of pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (CID 12633442) is pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.N[n+]1ccccn1.
What is the InChIKey of pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is QMJRRGHNNTWMRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C4H6N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-7-4-2-1-3-6-7/h4-5H,1-3H3,(H,10,11,12);1-4H,(H2,5,6)/q;+1/p-1.
What are the key properties of pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
pyridazin-1-ium-1-amine;2,4,6-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 pyridazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 12633442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).