1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate

C21H45NO3S — CID 171570745

IUPAC1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
SMILESCCCCCCCCCCCC[N+]1(CCC)CCCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C20H42N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-14-18-21(17-4-2)19-15-13-16-20-21;1-5(2,3)4/h3-20H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUGMJUQQRLGSWJX-UHFFFAOYSA-M
MW391.66 g/mol
LogP5.48
Rot. Bonds13

About 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate

1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate (PubChem CID 171570745) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
PubChem CID171570745
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Name1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
SMILESCCCCCCCCCCCC[N+]1(CCC)CCCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C20H42N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-14-18-21(17-4-2)19-15-13-16-20-21;1-5(2,3)4/h3-20H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUGMJUQQRLGSWJX-UHFFFAOYSA-M
XLogP5.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-decyl-1-propylpiperidin-1-ium
CID 171570313
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409
1-octadecyl-1-propylpyrrolidin-1-ium
CID 69390349
1-nonyl-1-propylpyrrolidin-1-ium fluoride
CID 171570761
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 71247353
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate?
The IUPAC name of 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate (CID 171570745) is 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate?
The canonical SMILES for 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate is CCCCCCCCCCCC[N+]1(CCC)CCCCC1.CS(=O)(=O)[O-].
What is the InChIKey of 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate?
The InChIKey is UGMJUQQRLGSWJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H42N.CH4O3S/c1-3-5-6-7-8-9-10-11-12-14-18-21(17-4-2)19-15-13-16-20-21;1-5(2,3)4/h3-20H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate?
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate has a molecular weight of 391.66 g/mol, XLogP of 5.48, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171570745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).