3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium

C21H37N2+ — CID 10003563

IUPAC3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium
SMILESCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1
InChIInChI=1S/C21H37N2/c1-3-4-5-6-7-8-9-10-11-17-23-18-12-14-20(19-23)21-15-13-16-22(21)2/h12,14,18-19,21H,3-11,13,15-17H2,1-2H3/q+1/t21-/m0/s1
InChIKeyFJPLXMBBKQBWSK-NRFANRHFSA-N
MW317.54 g/mol
LogP5.27
Rot. Bonds11

About 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium

3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium (PubChem CID 10003563) has the molecular formula C21H37N2+ and a molecular weight of 317.54 g/mol. Its IUPAC name is 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium.

Molecular Properties

Compound Name3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium
PubChem CID10003563
Molecular FormulaC21H37N2+
Molecular Weight317.54 g/mol
Exact Mass317.30
IUPAC Name3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium
SMILESCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1
InChIInChI=1S/C21H37N2/c1-3-4-5-6-7-8-9-10-11-17-23-18-12-14-20(19-23)21-15-13-16-22(21)2/h12,14,18-19,21H,3-11,13,15-17H2,1-2H3/q+1/t21-/m0/s1
InChIKeyFJPLXMBBKQBWSK-NRFANRHFSA-N
XLogP5.27
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 162706947
1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10025699
1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
CID 10045781
1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide
CID 24754922
1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10068396
2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
CID 68744713
1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
CID 11551455
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 10934973
3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide
CID 24779950
3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium
CID 59243246
3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium
CID 21040173
3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium
CID 70868806

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium?
The IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium (CID 10003563) is 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium.
What is the SMILES notation for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium?
The canonical SMILES for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium is CCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.
What is the InChIKey of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium?
The InChIKey is FJPLXMBBKQBWSK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H37N2/c1-3-4-5-6-7-8-9-10-11-17-23-18-12-14-20(19-23)21-15-13-16-22(21)2/h12,14,18-19,21H,3-11,13,15-17H2,1-2H3/q+1/t21-/m0/s1.
What are the key properties of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium?
3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium has a molecular weight of 317.54 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium is sourced from PubChem (CID 10003563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).