1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid

C7H12N2O3S — CID 87076582

IUPAC1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1C=CC(N)=CC1(N)S(=O)(=O)O
InChIInChI=1S/C7H12N2O3S/c1-5-2-3-6(8)4-7(5,9)13(10,11)12/h2-5H,8-9H2,1H3,(H,10,11,12)
InChIKeyPIYIEOCHGCBCHZ-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.42
Rot. Bonds1

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

1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87076582) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87076582
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1C=CC(N)=CC1(N)S(=O)(=O)O
InChIInChI=1S/C7H12N2O3S/c1-5-2-3-6(8)4-7(5,9)13(10,11)12/h2-5H,8-9H2,1H3,(H,10,11,12)
InChIKeyPIYIEOCHGCBCHZ-UHFFFAOYSA-N
XLogP-0.42
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Metadiaminobenzene sulfonic acid
CID 23461276
1,4-Diaminocyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88828278
1-Amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 18767452
3-Amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 20149532
1-Amino-6-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 21871850
4,4-Diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 23362549
3-Amino-6-methylcyclohexa-2,4-diene-1-sulfonamide
CID 58128730
2-Amino-4a,8a-dihydronaphthalene-1-sulfonic acid
CID 60024942
1-Amino-6-methylcyclohexa-2,4-diene-1-sulfonamide
CID 69408021
1,4-Diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 88263852
4-Aminocyclohexa-2,4-diene-1-sulfonic acid
CID 88306202
1,4-Diaminocyclohexa-2,4-diene-1-sulfonic acid
CID 88382028

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 87076582) is 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1C=CC(N)=CC1(N)S(=O)(=O)O.
What is the InChIKey of 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is PIYIEOCHGCBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-5-2-3-6(8)4-7(5,9)13(10,11)12/h2-5H,8-9H2,1H3,(H,10,11,12).
What are the key properties of 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid?
1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 204.25 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-6-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87076582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).