1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium

C22H39N2+ — CID 162706947

IUPAC1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
SMILESCCCCCCCCCCCC[n+]1cccc([C@H]2CCCN2C)c1
InChIInChI=1S/C22H39N2/c1-3-4-5-6-7-8-9-10-11-12-18-24-19-13-15-21(20-24)22-16-14-17-23(22)2/h13,15,19-20,22H,3-12,14,16-18H2,1-2H3/q+1/t22-/m1/s1
InChIKeyNAVBJWWCUOXXQB-JOCHJYFZSA-N
MW331.57 g/mol
LogP5.66
Rot. Bonds12

About 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium

1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium (PubChem CID 162706947) has the molecular formula C22H39N2+ and a molecular weight of 331.57 g/mol. Its IUPAC name is 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
PubChem CID162706947
Molecular FormulaC22H39N2+
Molecular Weight331.57 g/mol
Exact Mass331.31
IUPAC Name1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
SMILESCCCCCCCCCCCC[n+]1cccc([C@H]2CCCN2C)c1
InChIInChI=1S/C22H39N2/c1-3-4-5-6-7-8-9-10-11-12-18-24-19-13-15-21(20-24)22-16-14-17-23(22)2/h13,15,19-20,22H,3-12,14,16-18H2,1-2H3/q+1/t22-/m1/s1
InChIKeyNAVBJWWCUOXXQB-JOCHJYFZSA-N
XLogP5.66
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 55.66
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-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 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The IUPAC name of 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium (CID 162706947) is 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The canonical SMILES for 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium is CCCCCCCCCCCC[n+]1cccc([C@H]2CCCN2C)c1.
What is the InChIKey of 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The InChIKey is NAVBJWWCUOXXQB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H39N2/c1-3-4-5-6-7-8-9-10-11-12-18-24-19-13-15-21(20-24)22-16-14-17-23(22)2/h13,15,19-20,22H,3-12,14,16-18H2,1-2H3/q+1/t22-/m1/s1.
What are the key properties of 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium has a molecular weight of 331.57 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium is sourced from PubChem (CID 162706947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).