imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid

C12H17N3O3S — CID 119056925

IUPACimidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.Nn1ccnc1
InChIInChI=1S/C9H12O3S.C3H5N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;4-6-2-1-5-3-6/h4-5H,1-3H3,(H,10,11,12);1-3H,4H2
InChIKeyBJXQUZUPFYJFPP-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.46
Rot. Bonds1

About imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid

imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid (PubChem CID 119056925) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Nameimidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid
PubChem CID119056925
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameimidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.Nn1ccnc1
InChIInChI=1S/C9H12O3S.C3H5N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;4-6-2-1-5-3-6/h4-5H,1-3H3,(H,10,11,12);1-3H,4H2
InChIKeyBJXQUZUPFYJFPP-UHFFFAOYSA-N
XLogP1.46
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid (CID 119056925) is imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1.Nn1ccnc1.
What is the InChIKey of imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is BJXQUZUPFYJFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C3H5N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;4-6-2-1-5-3-6/h4-5H,1-3H3,(H,10,11,12);1-3H,4H2.
What are the key properties of imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid?
imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 283.35 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 119056925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).