(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate

C15H22NO3S+ — CID 3769634

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C[N+]3(C)CCC2CC3)cc1
InChIInChI=1S/C15H22NO3S/c1-12-3-5-14(6-4-12)20(17,18)19-15-11-16(2)9-7-13(15)8-10-16/h3-6,13,15H,7-11H2,1-2H3/q+1
InChIKeyBPUSYCAGXQEXCT-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.94
Rot. Bonds3

About (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate (PubChem CID 3769634) has the molecular formula C15H22NO3S+ and a molecular weight of 296.41 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate
PubChem CID3769634
Molecular FormulaC15H22NO3S+
Molecular Weight296.41 g/mol
Exact Mass296.13
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C[N+]3(C)CCC2CC3)cc1
InChIInChI=1S/C15H22NO3S/c1-12-3-5-14(6-4-12)20(17,18)19-15-11-16(2)9-7-13(15)8-10-16/h3-6,13,15H,7-11H2,1-2H3/q+1
InChIKeyBPUSYCAGXQEXCT-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.94
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate (CID 3769634) is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C[N+]3(C)CCC2CC3)cc1.
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is BPUSYCAGXQEXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO3S/c1-12-3-5-14(6-4-12)20(17,18)19-15-11-16(2)9-7-13(15)8-10-16/h3-6,13,15H,7-11H2,1-2H3/q+1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate?
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 296.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 3769634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).