4-butyl-1-undecylpiperidine;methanesulfonic acid

C21H45NO3S — CID 175583862

IUPAC4-butyl-1-undecylpiperidine;methanesulfonic acid
SMILESCCCCCCCCCCCN1CCC(CCCC)CC1.CS(=O)(=O)O
InChIInChI=1S/C20H41N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-17-21-18-15-20(16-19-21)14-6-4-2;1-5(2,3)4/h20H,3-19H2,1-2H3;1H3,(H,2,3,4)
InChIKeyCYTSOENKHZBHCE-UHFFFAOYSA-N
MW391.66 g/mol
LogP5.92
Rot. Bonds13

About 4-butyl-1-undecylpiperidine;methanesulfonic acid

4-butyl-1-undecylpiperidine;methanesulfonic acid (PubChem CID 175583862) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 4-butyl-1-undecylpiperidine;methanesulfonic acid.

Molecular Properties

Compound Name4-butyl-1-undecylpiperidine;methanesulfonic acid
PubChem CID175583862
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Name4-butyl-1-undecylpiperidine;methanesulfonic acid
SMILESCCCCCCCCCCCN1CCC(CCCC)CC1.CS(=O)(=O)O
InChIInChI=1S/C20H41N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-17-21-18-15-20(16-19-21)14-6-4-2;1-5(2,3)4/h20H,3-19H2,1-2H3;1H3,(H,2,3,4)
InChIKeyCYTSOENKHZBHCE-UHFFFAOYSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.92
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

4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605
4-butyl-1-octylpiperidine
CID 171570418
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
4-butyl-1-heptylpiperidine;formonitrile
CID 175849547
4-(4-octylpiperidin-1-yl)butan-1-ol
CID 71395098
4-(4-nonylpiperidin-1-yl)butan-1-ol
CID 71395100
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
4-(4-octylpiperidin-1-yl)butan-1-ol;hydrochloride
CID 71395097
5-(4-hexylpiperidin-1-yl)pentan-1-ol;hydrochloride
CID 23328916

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-undecylpiperidine;methanesulfonic acid?
The IUPAC name of 4-butyl-1-undecylpiperidine;methanesulfonic acid (CID 175583862) is 4-butyl-1-undecylpiperidine;methanesulfonic acid.
What is the SMILES notation for 4-butyl-1-undecylpiperidine;methanesulfonic acid?
The canonical SMILES for 4-butyl-1-undecylpiperidine;methanesulfonic acid is CCCCCCCCCCCN1CCC(CCCC)CC1.CS(=O)(=O)O.
What is the InChIKey of 4-butyl-1-undecylpiperidine;methanesulfonic acid?
The InChIKey is CYTSOENKHZBHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-17-21-18-15-20(16-19-21)14-6-4-2;1-5(2,3)4/h20H,3-19H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 4-butyl-1-undecylpiperidine;methanesulfonic acid?
4-butyl-1-undecylpiperidine;methanesulfonic acid has a molecular weight of 391.66 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-undecylpiperidine;methanesulfonic acid is sourced from PubChem (CID 175583862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).