methanesulfonic acid;4-propyl-1-undecylpiperidine

C20H43NO3S — CID 175583605

IUPACmethanesulfonic acid;4-propyl-1-undecylpiperidine
SMILESCCCCCCCCCCCN1CCC(CCC)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H39N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-16-20-17-14-19(13-4-2)15-18-20;1-5(2,3)4/h19H,3-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQURZYFWGDZPJHM-UHFFFAOYSA-N
MW377.64 g/mol
LogP5.53
Rot. Bonds12

About methanesulfonic acid;4-propyl-1-undecylpiperidine

methanesulfonic acid;4-propyl-1-undecylpiperidine (PubChem CID 175583605) has the molecular formula C20H43NO3S and a molecular weight of 377.64 g/mol. Its IUPAC name is methanesulfonic acid;4-propyl-1-undecylpiperidine.

Molecular Properties

Compound Namemethanesulfonic acid;4-propyl-1-undecylpiperidine
PubChem CID175583605
Molecular FormulaC20H43NO3S
Molecular Weight377.64 g/mol
Exact Mass377.30
IUPAC Namemethanesulfonic acid;4-propyl-1-undecylpiperidine
SMILESCCCCCCCCCCCN1CCC(CCC)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H39N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-16-20-17-14-19(13-4-2)15-18-20;1-5(2,3)4/h19H,3-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQURZYFWGDZPJHM-UHFFFAOYSA-N
XLogP5.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.64
LogP ≤ 55.53
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-undecylpiperidine;methanesulfonic acid
CID 175583862
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
1-butyl-3-propylpyrrolidine;methanesulfonic acid
CID 175583831
4-butyl-1-octylpiperidine
CID 171570418
3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
CID 175583602
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
1-decylpiperidine;methanesulfonic acid
CID 175874627
4-(4-octylpiperidin-1-yl)butan-1-ol
CID 71395098
4-(4-nonylpiperidin-1-yl)butan-1-ol
CID 71395100

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-propyl-1-undecylpiperidine?
The IUPAC name of methanesulfonic acid;4-propyl-1-undecylpiperidine (CID 175583605) is methanesulfonic acid;4-propyl-1-undecylpiperidine.
What is the SMILES notation for methanesulfonic acid;4-propyl-1-undecylpiperidine?
The canonical SMILES for methanesulfonic acid;4-propyl-1-undecylpiperidine is CCCCCCCCCCCN1CCC(CCC)CC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;4-propyl-1-undecylpiperidine?
The InChIKey is QURZYFWGDZPJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-16-20-17-14-19(13-4-2)15-18-20;1-5(2,3)4/h19H,3-18H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-propyl-1-undecylpiperidine?
methanesulfonic acid;4-propyl-1-undecylpiperidine has a molecular weight of 377.64 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-propyl-1-undecylpiperidine is sourced from PubChem (CID 175583605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).