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

C20H35N2+ — CID 10025699

IUPAC1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
SMILESCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1
InChIInChI=1S/C20H35N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3/q+1/t20-/m0/s1
InChIKeyIGRBOGLDQXBDPE-FQEVSTJZSA-N
MW303.51 g/mol
LogP4.88
Rot. Bonds10

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

1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium (PubChem CID 10025699) has the molecular formula C20H35N2+ and a molecular weight of 303.51 g/mol. Its IUPAC name is 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
PubChem CID10025699
Molecular FormulaC20H35N2+
Molecular Weight303.51 g/mol
Exact Mass303.28
IUPAC Name1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
SMILESCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1
InChIInChI=1S/C20H35N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3/q+1/t20-/m0/s1
InChIKeyIGRBOGLDQXBDPE-FQEVSTJZSA-N
XLogP4.88
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.51
LogP ≤ 54.88
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

3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium
CID 10003563
1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 162706947
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 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The IUPAC name of 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium (CID 10025699) is 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The canonical SMILES for 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium is CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.
What is the InChIKey of 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The InChIKey is IGRBOGLDQXBDPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H35N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3/q+1/t20-/m0/s1.
What are the key properties of 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium has a molecular weight of 303.51 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium is sourced from PubChem (CID 10025699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).