5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid

C9H16N2O3S — CID 175088215

IUPAC5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1=CC(C)=C(S(=O)(=O)O)C(C)(N)C1N
InChIInChI=1S/C9H16N2O3S/c1-5-4-6(2)8(15(12,13)14)9(3,11)7(5)10/h4,7H,10-11H2,1-3H3,(H,12,13,14)
InChIKeyQPYYAZRMXFXEHA-UHFFFAOYSA-N
MW232.31 g/mol
LogP0.15
Rot. Bonds1

About 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid

5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 175088215) has the molecular formula C9H16N2O3S and a molecular weight of 232.31 g/mol. Its IUPAC name is 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid
PubChem CID175088215
Molecular FormulaC9H16N2O3S
Molecular Weight232.31 g/mol
Exact Mass232.09
IUPAC Name5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1=CC(C)=C(S(=O)(=O)O)C(C)(N)C1N
InChIInChI=1S/C9H16N2O3S/c1-5-4-6(2)8(15(12,13)14)9(3,11)7(5)10/h4,7H,10-11H2,1-3H3,(H,12,13,14)
InChIKeyQPYYAZRMXFXEHA-UHFFFAOYSA-N
XLogP0.15
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid (CID 175088215) is 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid is CC1=CC(C)=C(S(=O)(=O)O)C(C)(N)C1N.
What is the InChIKey of 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is QPYYAZRMXFXEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-5-4-6(2)8(15(12,13)14)9(3,11)7(5)10/h4,7H,10-11H2,1-3H3,(H,12,13,14).
What are the key properties of 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid?
5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 232.31 g/mol, XLogP of 0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-2,4,6-trimethylcyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 175088215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).