[4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate

C17H24NO4S+ — CID 123251528

IUPAC[4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate
SMILESC=C(C)C[N+]1(OS(=O)(=O)c2ccccc2)CCC(C(C)=O)CC1
InChIInChI=1S/C17H24NO4S/c1-14(2)13-18(11-9-16(10-12-18)15(3)19)22-23(20,21)17-7-5-4-6-8-17/h4-8,16H,1,9-13H2,2-3H3/q+1
InChIKeyQYUDFULAKRFWFV-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.70
Rot. Bonds6

About [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate

[4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate (PubChem CID 123251528) has the molecular formula C17H24NO4S+ and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate.

Molecular Properties

Compound Name[4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate
PubChem CID123251528
Molecular FormulaC17H24NO4S+
Molecular Weight338.45 g/mol
Exact Mass338.14
IUPAC Name[4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate
SMILESC=C(C)C[N+]1(OS(=O)(=O)c2ccccc2)CCC(C(C)=O)CC1
InChIInChI=1S/C17H24NO4S/c1-14(2)13-18(11-9-16(10-12-18)15(3)19)22-23(20,21)17-7-5-4-6-8-17/h4-8,16H,1,9-13H2,2-3H3/q+1
InChIKeyQYUDFULAKRFWFV-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate?
The IUPAC name of [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate (CID 123251528) is [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate.
What is the SMILES notation for [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate?
The canonical SMILES for [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate is C=C(C)C[N+]1(OS(=O)(=O)c2ccccc2)CCC(C(C)=O)CC1.
What is the InChIKey of [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate?
The InChIKey is QYUDFULAKRFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO4S/c1-14(2)13-18(11-9-16(10-12-18)15(3)19)22-23(20,21)17-7-5-4-6-8-17/h4-8,16H,1,9-13H2,2-3H3/q+1.
What are the key properties of [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate?
[4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate has a molecular weight of 338.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] benzenesulfonate is sourced from PubChem (CID 123251528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).