4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate

C12H22NO3S+ — CID 137448412

IUPAC4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate
SMILESCC[N+]1(CC#CCOS(C)(=O)=O)CCCCC1
InChIInChI=1S/C12H22NO3S/c1-3-13(9-5-4-6-10-13)11-7-8-12-16-17(2,14)15/h3-6,9-12H2,1-2H3/q+1
InChIKeyJRCSHWXBARWCMQ-UHFFFAOYSA-N
MW260.38 g/mol
LogP0.99
Rot. Bonds4

About 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate

4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate (PubChem CID 137448412) has the molecular formula C12H22NO3S+ and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate.

Molecular Properties

Compound Name4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate
PubChem CID137448412
Molecular FormulaC12H22NO3S+
Molecular Weight260.38 g/mol
Exact Mass260.13
IUPAC Name4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate
SMILESCC[N+]1(CC#CCOS(C)(=O)=O)CCCCC1
InChIInChI=1S/C12H22NO3S/c1-3-13(9-5-4-6-10-13)11-7-8-12-16-17(2,14)15/h3-6,9-12H2,1-2H3/q+1
InChIKeyJRCSHWXBARWCMQ-UHFFFAOYSA-N
XLogP0.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate?
The IUPAC name of 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate (CID 137448412) is 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate.
What is the SMILES notation for 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate?
The canonical SMILES for 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate is CC[N+]1(CC#CCOS(C)(=O)=O)CCCCC1.
What is the InChIKey of 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate?
The InChIKey is JRCSHWXBARWCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO3S/c1-3-13(9-5-4-6-10-13)11-7-8-12-16-17(2,14)15/h3-6,9-12H2,1-2H3/q+1.
What are the key properties of 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate?
4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate has a molecular weight of 260.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpiperidin-1-ium-1-yl)but-2-ynyl methanesulfonate is sourced from PubChem (CID 137448412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).