3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid

C7H12N2O3S — CID 163904151

IUPAC3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCNC1CC=C(N)C=C1S(=O)(=O)O
InChIInChI=1S/C7H12N2O3S/c1-9-6-3-2-5(8)4-7(6)13(10,11)12/h2,4,6,9H,3,8H2,1H3,(H,10,11,12)
InChIKeyQMLHPMBZPOSATR-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.41
Rot. Bonds2

About 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid

3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 163904151) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID163904151
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCNC1CC=C(N)C=C1S(=O)(=O)O
InChIInChI=1S/C7H12N2O3S/c1-9-6-3-2-5(8)4-7(6)13(10,11)12/h2,4,6,9H,3,8H2,1H3,(H,10,11,12)
InChIKeyQMLHPMBZPOSATR-UHFFFAOYSA-N
XLogP-0.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.41
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 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid (CID 163904151) is 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid is CNC1CC=C(N)C=C1S(=O)(=O)O.
What is the InChIKey of 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is QMLHPMBZPOSATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-9-6-3-2-5(8)4-7(6)13(10,11)12/h2,4,6,9H,3,8H2,1H3,(H,10,11,12).
What are the key properties of 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid?
3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 204.25 g/mol, XLogP of -0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 163904151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).