4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid

C7H12N2O3S — CID 23362549

IUPAC4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1C=C(S(=O)(=O)O)C=CC1(N)N
InChIInChI=1S/C7H12N2O3S/c1-5-4-6(13(10,11)12)2-3-7(5,8)9/h2-5H,8-9H2,1H3,(H,10,11,12)
InChIKeyNKEQUSSBPXHBGM-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.42
Rot. Bonds1

About 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid

4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 23362549) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID23362549
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1C=C(S(=O)(=O)O)C=CC1(N)N
InChIInChI=1S/C7H12N2O3S/c1-5-4-6(13(10,11)12)2-3-7(5,8)9/h2-5H,8-9H2,1H3,(H,10,11,12)
InChIKeyNKEQUSSBPXHBGM-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid (CID 23362549) is 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid is CC1C=C(S(=O)(=O)O)C=CC1(N)N.
What is the InChIKey of 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is NKEQUSSBPXHBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-5-4-6(13(10,11)12)2-3-7(5,8)9/h2-5H,8-9H2,1H3,(H,10,11,12).
What are the key properties of 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
4,4-diamino-3-methylcyclohexa-1,5-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 4,4-diamino-3-methylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 23362549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).