3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate

C13H29NO3S — CID 171570160

IUPAC3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
SMILESCCCCC[NH+]1CCCC(CC)C1.CS(=O)(=O)[O-]
InChIInChI=1S/C12H25N.CH4O3S/c1-3-5-6-9-13-10-7-8-12(4-2)11-13;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNKXNLRCBXULMSS-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.04
Rot. Bonds5

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

3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate (PubChem CID 171570160) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
PubChem CID171570160
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
SMILESCCCCC[NH+]1CCCC(CC)C1.CS(=O)(=O)[O-]
InChIInChI=1S/C12H25N.CH4O3S/c1-3-5-6-9-13-10-7-8-12(4-2)11-13;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNKXNLRCBXULMSS-UHFFFAOYSA-N
XLogP1.04
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-decyl-3-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570752
3-ethyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615785
3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610
1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
1-butyl-3-ethylpiperidin-1-ium fluoride
CID 171571636
1-butyl-3-ethylpiperidin-1-ium acetate
CID 171571404
3-ethyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616036
3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171616157
3-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate?
The IUPAC name of 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate (CID 171570160) is 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate.
What is the SMILES notation for 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate?
The canonical SMILES for 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate is CCCCC[NH+]1CCCC(CC)C1.CS(=O)(=O)[O-].
What is the InChIKey of 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate?
The InChIKey is NKXNLRCBXULMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CH4O3S/c1-3-5-6-9-13-10-7-8-12(4-2)11-13;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate?
3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate has a molecular weight of 279.45 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171570160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).