2-butyl-1-dodecylpyrrolidine;methanesulfonic acid

C21H45NO3S — CID 175583822

IUPAC2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
SMILESCCCCCCCCCCCCN1CCCC1CCCC.CS(=O)(=O)O
InChIInChI=1S/C20H41N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;1-5(2,3)4/h20H,3-19H2,1-2H3;1H3,(H,2,3,4)
InChIKeyZVQJOKXVFXKKOK-UHFFFAOYSA-N
MW391.66 g/mol
LogP6.07
Rot. Bonds14

About 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid

2-butyl-1-dodecylpyrrolidine;methanesulfonic acid (PubChem CID 175583822) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid.

Molecular Properties

Compound Name2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
PubChem CID175583822
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Name2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
SMILESCCCCCCCCCCCCN1CCCC1CCCC.CS(=O)(=O)O
InChIInChI=1S/C20H41N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;1-5(2,3)4/h20H,3-19H2,1-2H3;1H3,(H,2,3,4)
InChIKeyZVQJOKXVFXKKOK-UHFFFAOYSA-N
XLogP6.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 56.07
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-pentylpyrrolidine;methanesulfonic acid
CID 175584157
2-butyl-1-dodecylpyrrolidine;formonitrile
CID 175874902
2-butyl-1-hexylpiperidine
CID 171569565
1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid
CID 175849542
2-butyl-1-hexylpiperidine;hydrofluoride
CID 175874869
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
1-decyl-2-propylpyrrolidine;hydrochloride
CID 175874875
1-decyl-2-propylpiperidine;trifluoromethanesulfonic acid
CID 175874740
2-(3-chloropropyl)-1-decylpyrrolidine
CID 63388574

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid?
The IUPAC name of 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid (CID 175583822) is 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid.
What is the SMILES notation for 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid?
The canonical SMILES for 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid is CCCCCCCCCCCCN1CCCC1CCCC.CS(=O)(=O)O.
What is the InChIKey of 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid?
The InChIKey is ZVQJOKXVFXKKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;1-5(2,3)4/h20H,3-19H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid?
2-butyl-1-dodecylpyrrolidine;methanesulfonic acid has a molecular weight of 391.66 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-dodecylpyrrolidine;methanesulfonic acid is sourced from PubChem (CID 175583822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).