1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide

C12H19IN2 — CID 11551455

IUPAC1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
SMILESCC[n+]1cccc(C2CCCN2C)c1.[I-]
InChIInChI=1S/C12H19N2.HI/c1-3-14-9-4-6-11(10-14)12-7-5-8-13(12)2;/h4,6,9-10,12H,3,5,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyVEXVCCUGDVFKNZ-UHFFFAOYSA-M
MW318.20 g/mol
LogP-1.24
Rot. Bonds2

About 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide

1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide (PubChem CID 11551455) has the molecular formula C12H19IN2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
PubChem CID11551455
Molecular FormulaC12H19IN2
Molecular Weight318.20 g/mol
Exact Mass318.06
IUPAC Name1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
SMILESCC[n+]1cccc(C2CCCN2C)c1.[I-]
InChIInChI=1S/C12H19N2.HI/c1-3-14-9-4-6-11(10-14)12-7-5-8-13(12)2;/h4,6,9-10,12H,3,5,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyVEXVCCUGDVFKNZ-UHFFFAOYSA-M
XLogP-1.24
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
CID 10045781
2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
CID 68744713
1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 162706947
3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium
CID 21040173
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
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 10934973
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
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-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide
CID 24779950
1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 139245695

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide?
The IUPAC name of 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide (CID 11551455) is 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide.
What is the SMILES notation for 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide?
The canonical SMILES for 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide is CC[n+]1cccc(C2CCCN2C)c1.[I-].
What is the InChIKey of 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide?
The InChIKey is VEXVCCUGDVFKNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2.HI/c1-3-14-9-4-6-11(10-14)12-7-5-8-13(12)2;/h4,6,9-10,12H,3,5,7-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide?
1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide has a molecular weight of 318.20 g/mol, XLogP of -1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide is sourced from PubChem (CID 11551455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).