4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid

C8H14N2O3S — CID 147533889

IUPAC4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCNC1=CC(NC)C(S(=O)(=O)O)C=C1
InChIInChI=1S/C8H14N2O3S/c1-9-6-3-4-8(14(11,12)13)7(5-6)10-2/h3-5,7-10H,1-2H3,(H,11,12,13)
InChIKeyFNOUZPUEJSRZQH-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.50
Rot. Bonds3

About 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid

4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 147533889) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID147533889
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCNC1=CC(NC)C(S(=O)(=O)O)C=C1
InChIInChI=1S/C8H14N2O3S/c1-9-6-3-4-8(14(11,12)13)7(5-6)10-2/h3-5,7-10H,1-2H3,(H,11,12,13)
InChIKeyFNOUZPUEJSRZQH-UHFFFAOYSA-N
XLogP-0.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.50
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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Related Compounds

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CID 44968176
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CID 131801422
CID 131801422
CID 134828590
CID 134828590
CID 18972259
CID 18972259
CID 22409049
CID 22409049
CID 22409052
CID 22409052
CID 23462777
CID 23462777
CID 118203410
CID 118203410
CID 144039874
CID 144039874

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid (CID 147533889) is 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid is CNC1=CC(NC)C(S(=O)(=O)O)C=C1.
What is the InChIKey of 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is FNOUZPUEJSRZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-9-6-3-4-8(14(11,12)13)7(5-6)10-2/h3-5,7-10H,1-2H3,(H,11,12,13).
What are the key properties of 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid?
4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 218.28 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 147533889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).