[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid

C21H44NO3S+ — CID 10068941

IUPAC[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCC[N+]1(C)C[C@H](CS(=O)(=O)O)[C@H](C)C1
InChIInChI=1S/C21H43NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(3)17-20(2)21(18-22)19-26(23,24)25/h20-21H,4-19H2,1-3H3/p+1/t20-,21-,22?/m1/s1
InChIKeyUFPFJOOOGNUKRA-JAZPPYFYSA-O
MW390.65 g/mol
LogP5.29
Rot. Bonds15

About [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid

[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid (PubChem CID 10068941) has the molecular formula C21H44NO3S+ and a molecular weight of 390.65 g/mol. Its IUPAC name is [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid
PubChem CID10068941
Molecular FormulaC21H44NO3S+
Molecular Weight390.65 g/mol
Exact Mass390.30
IUPAC Name[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCC[N+]1(C)C[C@H](CS(=O)(=O)O)[C@H](C)C1
InChIInChI=1S/C21H43NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(3)17-20(2)21(18-22)19-26(23,24)25/h20-21H,4-19H2,1-3H3/p+1/t20-,21-,22?/m1/s1
InChIKeyUFPFJOOOGNUKRA-JAZPPYFYSA-O
XLogP5.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate
CID 172807719
[4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid
CID 10985537
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573301
(3aR,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573300
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
sulfuric acid;tridecane
CID 91872702
diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
CID 167390065
4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate
CID 131880713

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid?
The IUPAC name of [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid (CID 10068941) is [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid.
What is the SMILES notation for [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid?
The canonical SMILES for [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid is CCCCCCCCCCCCCC[N+]1(C)C[C@H](CS(=O)(=O)O)[C@H](C)C1.
What is the InChIKey of [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid?
The InChIKey is UFPFJOOOGNUKRA-JAZPPYFYSA-O. The full InChI is InChI=1S/C21H43NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(3)17-20(2)21(18-22)19-26(23,24)25/h20-21H,4-19H2,1-3H3/p+1/t20-,21-,22?/m1/s1.
What are the key properties of [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid?
[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid has a molecular weight of 390.65 g/mol, XLogP of 5.29, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 10068941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).