1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate

C19H41NO3S — CID 171571198

IUPAC1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
SMILESCCCCCCCCCCCC[NH+]1CCC(C)CC1.CS(=O)(=O)[O-]
InChIInChI=1S/C18H37N.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-15-19-16-13-18(2)14-17-19;1-5(2,3)4/h18H,3-17H2,1-2H3;1H3,(H,2,3,4)
InChIKeyRHDZXNAMTHRVFZ-UHFFFAOYSA-N
MW363.61 g/mol
LogP3.38
Rot. Bonds11

About 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate

1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate (PubChem CID 171571198) has the molecular formula C19H41NO3S and a molecular weight of 363.61 g/mol. Its IUPAC name is 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
PubChem CID171571198
Molecular FormulaC19H41NO3S
Molecular Weight363.61 g/mol
Exact Mass363.28
IUPAC Name1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
SMILESCCCCCCCCCCCC[NH+]1CCC(C)CC1.CS(=O)(=O)[O-]
InChIInChI=1S/C18H37N.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-15-19-16-13-18(2)14-17-19;1-5(2,3)4/h18H,3-17H2,1-2H3;1H3,(H,2,3,4)
InChIKeyRHDZXNAMTHRVFZ-UHFFFAOYSA-N
XLogP3.38
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.61
LogP ≤ 53.38
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-methyl-1-undecylpiperidin-1-ium chloride
CID 171569637
1-heptyl-4-methylpiperidin-1-ium fluoride
CID 171570371
1-dodecyl-4-methylpiperidin-1-ium fluoride
CID 171570519
4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
CID 171570444
4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate
CID 171570617
1-decyl-3-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570752
4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615545
1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571517
1-decyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571295
3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570160
1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate
CID 156625526
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate?
The IUPAC name of 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate (CID 171571198) is 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate?
The canonical SMILES for 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate is CCCCCCCCCCCC[NH+]1CCC(C)CC1.CS(=O)(=O)[O-].
What is the InChIKey of 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate?
The InChIKey is RHDZXNAMTHRVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-15-19-16-13-18(2)14-17-19;1-5(2,3)4/h18H,3-17H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate?
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate has a molecular weight of 363.61 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171571198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).