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

C22H39IN2 — CID 10321902

IUPAC1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
SMILESCCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIInChI=1S/C22H39N2.HI/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;1H/q+1;/p-1/t22-;/m0./s1
InChIKeyRSLCPVZCHBQILE-FTBISJDPSA-M
MW458.47 g/mol
LogP2.67
Rot. Bonds12

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

1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide (PubChem CID 10321902) has the molecular formula C22H39IN2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
PubChem CID10321902
Molecular FormulaC22H39IN2
Molecular Weight458.47 g/mol
Exact Mass458.22
IUPAC Name1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
SMILESCCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIInChI=1S/C22H39N2.HI/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;1H/q+1;/p-1/t22-;/m0./s1
InChIKeyRSLCPVZCHBQILE-FTBISJDPSA-M
XLogP2.67
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.67
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

Nicotine
CID 89594
Cotinine
CID 854019
Cetylpyridinium Chloride
CID 31239
Triprolidine
CID 5282443
Anabasine
CID 205586
(+-)-Dimethindene
CID 21855
Nornicotine
CID 91462
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
Pheniramine
CID 4761
Cetylpyridinium Bromide
CID 8816
3-(Pyrrolidin-2-yl)pyridine
CID 412
(+-)-Anabasine
CID 2181

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The IUPAC name of 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide (CID 10321902) is 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide.
What is the SMILES notation for 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The canonical SMILES for 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide is CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-].
What is the InChIKey of 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The InChIKey is RSLCPVZCHBQILE-FTBISJDPSA-M. The full InChI is InChI=1S/C22H39N2.HI/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;1H/q+1;/p-1/t22-;/m0./s1.
What are the key properties of 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide has a molecular weight of 458.47 g/mol, XLogP of 2.67, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide is sourced from PubChem (CID 10321902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).