2-ethyl-1-pentylpyrrolidine;methanesulfonic acid

C12H27NO3S — CID 175584157

IUPAC2-ethyl-1-pentylpyrrolidine;methanesulfonic acid
SMILESCCCCCN1CCCC1CC.CS(=O)(=O)O
InChIInChI=1S/C11H23N.CH4O3S/c1-3-5-6-9-12-10-7-8-11(12)4-2;1-5(2,3)4/h11H,3-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeySMRRBAPRFBBLQX-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.56
Rot. Bonds5

About 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid

2-ethyl-1-pentylpyrrolidine;methanesulfonic acid (PubChem CID 175584157) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid.

Molecular Properties

Compound Name2-ethyl-1-pentylpyrrolidine;methanesulfonic acid
PubChem CID175584157
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name2-ethyl-1-pentylpyrrolidine;methanesulfonic acid
SMILESCCCCCN1CCCC1CC.CS(=O)(=O)O
InChIInChI=1S/C11H23N.CH4O3S/c1-3-5-6-9-12-10-7-8-11(12)4-2;1-5(2,3)4/h11H,3-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeySMRRBAPRFBBLQX-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.56
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

2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
CID 175583880
2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
CID 175583822
2-ethyl-1-undecylpyrrolidine
CID 171569857
1-dodecyl-2-ethylpiperidine
CID 171569899
1-heptyl-2-methylpyrrolidine;methanesulfonic acid
CID 175584058
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587
[(2S)-1-decylpyrrolidin-2-yl]methanol
CID 79003239
2-ethyl-1-nonylpiperidine;hydrofluoride
CID 175849535
acetic acid;1-butyl-2-ethylpiperidine
CID 175583343
5-(2-ethylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 62438607
3-(2-ethylpyrrolidin-1-yl)-N-propylpropan-1-amine
CID 61386205

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid?
The IUPAC name of 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid (CID 175584157) is 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid.
What is the SMILES notation for 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid?
The canonical SMILES for 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid is CCCCCN1CCCC1CC.CS(=O)(=O)O.
What is the InChIKey of 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid?
The InChIKey is SMRRBAPRFBBLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.CH4O3S/c1-3-5-6-9-12-10-7-8-11(12)4-2;1-5(2,3)4/h11H,3-10H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid?
2-ethyl-1-pentylpyrrolidine;methanesulfonic acid has a molecular weight of 265.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-pentylpyrrolidine;methanesulfonic acid is sourced from PubChem (CID 175584157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).