methanesulfonic acid;3-propyl-1-undecylpyrrolidine

C19H41NO3S — CID 175583715

IUPACmethanesulfonic acid;3-propyl-1-undecylpyrrolidine
SMILESCCCCCCCCCCCN1CCC(CCC)C1.CS(=O)(=O)O
InChIInChI=1S/C18H37N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-15-19-16-14-18(17-19)13-4-2;1-5(2,3)4/h18H,3-17H2,1-2H3;1H3,(H,2,3,4)
InChIKeyUNLUHXCHKRPSPI-UHFFFAOYSA-N
MW363.61 g/mol
LogP5.14
Rot. Bonds12

About methanesulfonic acid;3-propyl-1-undecylpyrrolidine

methanesulfonic acid;3-propyl-1-undecylpyrrolidine (PubChem CID 175583715) has the molecular formula C19H41NO3S and a molecular weight of 363.61 g/mol. Its IUPAC name is methanesulfonic acid;3-propyl-1-undecylpyrrolidine.

Molecular Properties

Compound Namemethanesulfonic acid;3-propyl-1-undecylpyrrolidine
PubChem CID175583715
Molecular FormulaC19H41NO3S
Molecular Weight363.61 g/mol
Exact Mass363.28
IUPAC Namemethanesulfonic acid;3-propyl-1-undecylpyrrolidine
SMILESCCCCCCCCCCCN1CCC(CCC)C1.CS(=O)(=O)O
InChIInChI=1S/C18H37N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-15-19-16-14-18(17-19)13-4-2;1-5(2,3)4/h18H,3-17H2,1-2H3;1H3,(H,2,3,4)
InChIKeyUNLUHXCHKRPSPI-UHFFFAOYSA-N
XLogP5.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 55.14
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

1-butyl-3-propylpyrrolidine;methanesulfonic acid
CID 175583831
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605
1-octyl-3-propylpyrrolidine;hydrochloride
CID 175874915
3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
CID 175583602
4-butyl-1-undecylpiperidine;methanesulfonic acid
CID 175583862
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine
CID 175584072
3-butyl-1-hexylpyrrolidine
CID 171570679
2-(1-hexylpyrrolidin-3-yl)ethanol
CID 115648154
3-butyl-1-dodecylpyrrolidine;hydrofluoride
CID 175874831
3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
CID 175849480

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-propyl-1-undecylpyrrolidine?
The IUPAC name of methanesulfonic acid;3-propyl-1-undecylpyrrolidine (CID 175583715) is methanesulfonic acid;3-propyl-1-undecylpyrrolidine.
What is the SMILES notation for methanesulfonic acid;3-propyl-1-undecylpyrrolidine?
The canonical SMILES for methanesulfonic acid;3-propyl-1-undecylpyrrolidine is CCCCCCCCCCCN1CCC(CCC)C1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;3-propyl-1-undecylpyrrolidine?
The InChIKey is UNLUHXCHKRPSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-15-19-16-14-18(17-19)13-4-2;1-5(2,3)4/h18H,3-17H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-propyl-1-undecylpyrrolidine?
methanesulfonic acid;3-propyl-1-undecylpyrrolidine has a molecular weight of 363.61 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-propyl-1-undecylpyrrolidine is sourced from PubChem (CID 175583715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).