4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid

C13H21NO3S — CID 135350364

IUPAC4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(C2CCN(C)CC2)(S(=O)(=O)O)C=C1
InChIInChI=1S/C13H21NO3S/c1-11-3-7-13(8-4-11,18(15,16)17)12-5-9-14(2)10-6-12/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,15,16,17)
InChIKeyAQMKXOVTSOFYLC-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.86
Rot. Bonds2

About 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid

4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 135350364) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID135350364
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(C2CCN(C)CC2)(S(=O)(=O)O)C=C1
InChIInChI=1S/C13H21NO3S/c1-11-3-7-13(8-4-11,18(15,16)17)12-5-9-14(2)10-6-12/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,15,16,17)
InChIKeyAQMKXOVTSOFYLC-UHFFFAOYSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
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 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid (CID 135350364) is 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid is CC1=CCC(C2CCN(C)CC2)(S(=O)(=O)O)C=C1.
What is the InChIKey of 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is AQMKXOVTSOFYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-11-3-7-13(8-4-11,18(15,16)17)12-5-9-14(2)10-6-12/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,15,16,17).
What are the key properties of 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid?
4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 271.38 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methylpiperidin-4-yl)cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 135350364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).