1-butyl-3-propylpyrrolidine;methanesulfonic acid

C12H27NO3S — CID 175583831

IUPAC1-butyl-3-propylpyrrolidine;methanesulfonic acid
SMILESCCCCN1CCC(CCC)C1.CS(=O)(=O)O
InChIInChI=1S/C11H23N.CH4O3S/c1-3-5-8-12-9-7-11(10-12)6-4-2;1-5(2,3)4/h11H,3-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeyYCAZMJGIRYVTMX-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.41
Rot. Bonds5

About 1-butyl-3-propylpyrrolidine;methanesulfonic acid

1-butyl-3-propylpyrrolidine;methanesulfonic acid (PubChem CID 175583831) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 1-butyl-3-propylpyrrolidine;methanesulfonic acid.

Molecular Properties

Compound Name1-butyl-3-propylpyrrolidine;methanesulfonic acid
PubChem CID175583831
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name1-butyl-3-propylpyrrolidine;methanesulfonic acid
SMILESCCCCN1CCC(CCC)C1.CS(=O)(=O)O
InChIInChI=1S/C11H23N.CH4O3S/c1-3-5-8-12-9-7-11(10-12)6-4-2;1-5(2,3)4/h11H,3-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeyYCAZMJGIRYVTMX-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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

methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605
3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
CID 175583602
1-octyl-3-propylpyrrolidine;hydrochloride
CID 175874915
heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine
CID 175584072
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
4-butyl-1-undecylpiperidine;methanesulfonic acid
CID 175583862
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852
3-butyl-1-hexylpyrrolidine
CID 171570679
2-(1-hexylpyrrolidin-3-yl)ethanol
CID 115648154
3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
CID 175849480
3-butyl-1-dodecylpyrrolidine;hydrofluoride
CID 175874831

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-propylpyrrolidine;methanesulfonic acid?
The IUPAC name of 1-butyl-3-propylpyrrolidine;methanesulfonic acid (CID 175583831) is 1-butyl-3-propylpyrrolidine;methanesulfonic acid.
What is the SMILES notation for 1-butyl-3-propylpyrrolidine;methanesulfonic acid?
The canonical SMILES for 1-butyl-3-propylpyrrolidine;methanesulfonic acid is CCCCN1CCC(CCC)C1.CS(=O)(=O)O.
What is the InChIKey of 1-butyl-3-propylpyrrolidine;methanesulfonic acid?
The InChIKey is YCAZMJGIRYVTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.CH4O3S/c1-3-5-8-12-9-7-11(10-12)6-4-2;1-5(2,3)4/h11H,3-10H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-butyl-3-propylpyrrolidine;methanesulfonic acid?
1-butyl-3-propylpyrrolidine;methanesulfonic acid has a molecular weight of 265.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-propylpyrrolidine;methanesulfonic acid is sourced from PubChem (CID 175583831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).