(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate

C15H24NO3S+ — CID 57195040

IUPAC(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESCC[N+]1(OS(=O)(=O)c2ccc(C)cc2)CCC(C)CC1
InChIInChI=1S/C15H24NO3S/c1-4-16(11-9-14(3)10-12-16)19-20(17,18)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/q+1
InChIKeyYHDJFCYLPNKTLE-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.88
Rot. Bonds4

About (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate

(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate (PubChem CID 57195040) has the molecular formula C15H24NO3S+ and a molecular weight of 298.43 g/mol. Its IUPAC name is (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
PubChem CID57195040
Molecular FormulaC15H24NO3S+
Molecular Weight298.43 g/mol
Exact Mass298.15
IUPAC Name(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESCC[N+]1(OS(=O)(=O)c2ccc(C)cc2)CCC(C)CC1
InChIInChI=1S/C15H24NO3S/c1-4-16(11-9-14(3)10-12-16)19-20(17,18)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/q+1
InChIKeyYHDJFCYLPNKTLE-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate
CID 87568143
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[4-chloro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57089452
(1,4-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 90997856
(4-methylphenyl)sulfonyl sulfate
CID 23103740
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate (CID 57195040) is (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate is CC[N+]1(OS(=O)(=O)c2ccc(C)cc2)CCC(C)CC1.
What is the InChIKey of (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The InChIKey is YHDJFCYLPNKTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO3S/c1-4-16(11-9-14(3)10-12-16)19-20(17,18)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/q+1.
What are the key properties of (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate?
(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate has a molecular weight of 298.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57195040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).