methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium

C13H29NO3S — CID 171571169

IUPACmethanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
SMILESCCCCC[NH+]1CCCC1CCC.CS(=O)(=O)[O-]
InChIInChI=1S/C12H25N.CH4O3S/c1-3-5-6-10-13-11-7-9-12(13)8-4-2;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4)
InChIKeyAQAOPHUXTDGZAN-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.19
Rot. Bonds6

About methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium

methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium (PubChem CID 171571169) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium.

Molecular Properties

Compound Namemethanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
PubChem CID171571169
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Namemethanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
SMILESCCCCC[NH+]1CCCC1CCC.CS(=O)(=O)[O-]
InChIInChI=1S/C12H25N.CH4O3S/c1-3-5-6-10-13-11-7-9-12(13)8-4-2;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4)
InChIKeyAQAOPHUXTDGZAN-UHFFFAOYSA-N
XLogP1.19
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.19
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

methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
1-butyl-2-propylpyrrolidin-1-ium fluoride
CID 171571217
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
1-decyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571295
1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571517
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
1-ethyl-2-propylpiperidin-1-ium;methanesulfonate
CID 171570873
2-butyl-1-dodecylpyrrolidin-1-ium chloride
CID 171571110
2-butyl-1-heptylpyrrolidin-1-ium fluoride
CID 171570289

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium?
The IUPAC name of methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium (CID 171571169) is methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium.
What is the SMILES notation for methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium?
The canonical SMILES for methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium is CCCCC[NH+]1CCCC1CCC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium?
The InChIKey is AQAOPHUXTDGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CH4O3S/c1-3-5-6-10-13-11-7-9-12(13)8-4-2;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium?
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium has a molecular weight of 279.45 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium is sourced from PubChem (CID 171571169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).