4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid

C14H21NO4S — CID 86602439

IUPAC4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(CC2CCN(C)C(=O)C2)(S(=O)(=O)O)C=C1
InChIInChI=1S/C14H21NO4S/c1-11-3-6-14(7-4-11,20(17,18)19)10-12-5-8-15(2)13(16)9-12/h3-4,6,12H,5,7-10H2,1-2H3,(H,17,18,19)
InChIKeyZCJUPDNQIPJZSC-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.78
Rot. Bonds3

About 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid

4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 86602439) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID86602439
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(CC2CCN(C)C(=O)C2)(S(=O)(=O)O)C=C1
InChIInChI=1S/C14H21NO4S/c1-11-3-6-14(7-4-11,20(17,18)19)10-12-5-8-15(2)13(16)9-12/h3-4,6,12H,5,7-10H2,1-2H3,(H,17,18,19)
InChIKeyZCJUPDNQIPJZSC-UHFFFAOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.78
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-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid (CID 86602439) is 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid is CC1=CCC(CC2CCN(C)C(=O)C2)(S(=O)(=O)O)C=C1.
What is the InChIKey of 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is ZCJUPDNQIPJZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-3-6-14(7-4-11,20(17,18)19)10-12-5-8-15(2)13(16)9-12/h3-4,6,12H,5,7-10H2,1-2H3,(H,17,18,19).
What are the key properties of 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid?
4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 299.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 86602439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).