1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid

C9H13NO3S — CID 134406924

IUPAC1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid
SMILESCNC1=CC=CC(C)(S(=O)(=O)O)C=C1
InChIInChI=1S/C9H13NO3S/c1-9(14(11,12)13)6-3-4-8(10-2)5-7-9/h3-7,10H,1-2H3,(H,11,12,13)
InChIKeyZEOFOVVTOFIDBQ-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.86
Rot. Bonds2

About 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid

1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid (PubChem CID 134406924) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid.

Molecular Properties

Compound Name1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid
PubChem CID134406924
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid
SMILESCNC1=CC=CC(C)(S(=O)(=O)O)C=C1
InChIInChI=1S/C9H13NO3S/c1-9(14(11,12)13)6-3-4-8(10-2)5-7-9/h3-7,10H,1-2H3,(H,11,12,13)
InChIKeyZEOFOVVTOFIDBQ-UHFFFAOYSA-N
XLogP0.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid?
The IUPAC name of 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid (CID 134406924) is 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid.
What is the SMILES notation for 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid?
The canonical SMILES for 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid is CNC1=CC=CC(C)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid?
The InChIKey is ZEOFOVVTOFIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(14(11,12)13)6-3-4-8(10-2)5-7-9/h3-7,10H,1-2H3,(H,11,12,13).
What are the key properties of 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid?
1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid is sourced from PubChem (CID 134406924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).