1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid

C6H11N3O3S — CID 23105422

IUPAC1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1=CC(N)(S(=O)(=O)O)C(N)C=C1
InChIInChI=1S/C6H11N3O3S/c7-4-1-2-5(8)6(9,3-4)13(10,11)12/h1-3,5H,7-9H2,(H,10,11,12)
InChIKeyIQGJEPQCVKQEGI-UHFFFAOYSA-N
MW205.24 g/mol
LogP-1.73
Rot. Bonds1

About 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid

1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 23105422) has the molecular formula C6H11N3O3S and a molecular weight of 205.24 g/mol. Its IUPAC name is 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID23105422
Molecular FormulaC6H11N3O3S
Molecular Weight205.24 g/mol
Exact Mass205.05
IUPAC Name1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1=CC(N)(S(=O)(=O)O)C(N)C=C1
InChIInChI=1S/C6H11N3O3S/c7-4-1-2-5(8)6(9,3-4)13(10,11)12/h1-3,5H,7-9H2,(H,10,11,12)
InChIKeyIQGJEPQCVKQEGI-UHFFFAOYSA-N
XLogP-1.73
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3,6-triaminocyclohexa-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

Frequently Asked Questions

What is the IUPAC name of 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid (CID 23105422) is 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid is NC1=CC(N)(S(=O)(=O)O)C(N)C=C1.
What is the InChIKey of 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is IQGJEPQCVKQEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3S/c7-4-1-2-5(8)6(9,3-4)13(10,11)12/h1-3,5H,7-9H2,(H,10,11,12).
What are the key properties of 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid?
1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 205.24 g/mol, XLogP of -1.73, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-triaminocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 23105422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).