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

C17H29IN2 — CID 10045781

IUPAC1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
SMILESCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIInChI=1S/C17H29N2.HI/c1-3-4-5-6-7-13-19-14-8-10-16(15-19)17-11-9-12-18(17)2;/h8,10,14-15,17H,3-7,9,11-13H2,1-2H3;1H/q+1;/p-1/t17-;/m0./s1
InChIKeyHIMTZIDUCJISMI-LMOVPXPDSA-M
MW388.34 g/mol
LogP0.72
Rot. Bonds7

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

1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide (PubChem CID 10045781) has the molecular formula C17H29IN2 and a molecular weight of 388.34 g/mol. Its IUPAC name is 1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
PubChem CID10045781
Molecular FormulaC17H29IN2
Molecular Weight388.34 g/mol
Exact Mass388.14
IUPAC Name1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
SMILESCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIInChI=1S/C17H29N2.HI/c1-3-4-5-6-7-13-19-14-8-10-16(15-19)17-11-9-12-18(17)2;/h8,10,14-15,17H,3-7,9,11-13H2,1-2H3;1H/q+1;/p-1/t17-;/m0./s1
InChIKeyHIMTZIDUCJISMI-LMOVPXPDSA-M
XLogP0.72
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10025699
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
1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
CID 11551455
2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
CID 68744713
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-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The IUPAC name of 1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide (CID 10045781) is 1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide.
What is the SMILES notation for 1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The canonical SMILES for 1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide is CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-].
What is the InChIKey of 1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The InChIKey is HIMTZIDUCJISMI-LMOVPXPDSA-M. The full InChI is InChI=1S/C17H29N2.HI/c1-3-4-5-6-7-13-19-14-8-10-16(15-19)17-11-9-12-18(17)2;/h8,10,14-15,17H,3-7,9,11-13H2,1-2H3;1H/q+1;/p-1/t17-;/m0./s1.
What are the key properties of 1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide has a molecular weight of 388.34 g/mol, XLogP of 0.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide is sourced from PubChem (CID 10045781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).