1-ethyl-3-methylpiperidin-1-ium;methanesulfonate

C9H21NO3S — CID 171571134

IUPAC1-ethyl-3-methylpiperidin-1-ium;methanesulfonate
SMILESCC[NH+]1CCCC(C)C1.CS(=O)(=O)[O-]
InChIInChI=1S/C8H17N.CH4O3S/c1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h8H,3-7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKZIXWMRDUFCPEZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP-0.52
Rot. Bonds1

About 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate

1-ethyl-3-methylpiperidin-1-ium;methanesulfonate (PubChem CID 171571134) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-ethyl-3-methylpiperidin-1-ium;methanesulfonate
PubChem CID171571134
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name1-ethyl-3-methylpiperidin-1-ium;methanesulfonate
SMILESCC[NH+]1CCCC(C)C1.CS(=O)(=O)[O-]
InChIInChI=1S/C8H17N.CH4O3S/c1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h8H,3-7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKZIXWMRDUFCPEZ-UHFFFAOYSA-N
XLogP-0.52
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 5-0.52
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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Related Compounds

1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 88537087
2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetate
CID 7258516
3-methyl-1-pentylpiperidin-1-ium fluoride
CID 171569865
3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570160
1-ethylpiperidin-1-ium;hydrogen sulfate
CID 139910002
1-(cyclohexylmethyl)-3-methylpiperidin-1-ium
CID 163117074
bis(trifluoromethylsulfonyl)azanide;3-methyl-1-tetradecylpiperidin-1-ium
CID 156625546
bis(trifluoromethylsulfonyl)azanide;1-decyl-3-methylpiperidin-1-ium
CID 156625438
ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate
CID 6950355
methanesulfonate;1-methyl-3-propylpiperidin-1-ium
CID 171570862
N-hydroxy-4-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
CID 163171817
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
CID 171571198

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate?
The IUPAC name of 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate (CID 171571134) is 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate?
The canonical SMILES for 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate is CC[NH+]1CCCC(C)C1.CS(=O)(=O)[O-].
What is the InChIKey of 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate?
The InChIKey is KZIXWMRDUFCPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.CH4O3S/c1-3-9-6-4-5-8(2)7-9;1-5(2,3)4/h8H,3-7H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate?
1-ethyl-3-methylpiperidin-1-ium;methanesulfonate has a molecular weight of 223.34 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171571134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).