1-octan-3-ylidenepyrrolidin-1-ium

C12H24N+ — CID 101429224

IUPAC1-octan-3-ylidenepyrrolidin-1-ium
SMILESCCCCCC(CC)=[N+]1CCCC1
InChIInChI=1S/C12H24N/c1-3-5-6-9-12(4-2)13-10-7-8-11-13/h3-11H2,1-2H3/q+1
InChIKeyMNGLECGZJMXILS-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.22
Rot. Bonds5

About 1-octan-3-ylidenepyrrolidin-1-ium

1-octan-3-ylidenepyrrolidin-1-ium (PubChem CID 101429224) has the molecular formula C12H24N+ and a molecular weight of 182.33 g/mol. Its IUPAC name is 1-octan-3-ylidenepyrrolidin-1-ium.

Molecular Properties

Compound Name1-octan-3-ylidenepyrrolidin-1-ium
PubChem CID101429224
Molecular FormulaC12H24N+
Molecular Weight182.33 g/mol
Exact Mass182.19
IUPAC Name1-octan-3-ylidenepyrrolidin-1-ium
SMILESCCCCCC(CC)=[N+]1CCCC1
InChIInChI=1S/C12H24N/c1-3-5-6-9-12(4-2)13-10-7-8-11-13/h3-11H2,1-2H3/q+1
InChIKeyMNGLECGZJMXILS-UHFFFAOYSA-N
XLogP3.22
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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2-henicos-1-en-2-yloxyhenicos-1-ene
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cyclobutane;ethane;hexane
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cyclopropane;icosane
CID 162221728
alumane;cyclohexane;hexane
CID 175455201
9,10-dioctyloctadec-9-ene
CID 10814462
ethane;2-methylhept-1-ene
CID 143682307
2-methyltetradec-1-ene
CID 521375
cyclohexane;octanoyl chloride
CID 175478267
cyclohexene;bis(nonanoic acid)
CID 159857878
cyclobutane;ethane;hexane;propane
CID 142383161

Frequently Asked Questions

What is the IUPAC name of 1-octan-3-ylidenepyrrolidin-1-ium?
The IUPAC name of 1-octan-3-ylidenepyrrolidin-1-ium (CID 101429224) is 1-octan-3-ylidenepyrrolidin-1-ium.
What is the SMILES notation for 1-octan-3-ylidenepyrrolidin-1-ium?
The canonical SMILES for 1-octan-3-ylidenepyrrolidin-1-ium is CCCCCC(CC)=[N+]1CCCC1.
What is the InChIKey of 1-octan-3-ylidenepyrrolidin-1-ium?
The InChIKey is MNGLECGZJMXILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N/c1-3-5-6-9-12(4-2)13-10-7-8-11-13/h3-11H2,1-2H3/q+1.
What are the key properties of 1-octan-3-ylidenepyrrolidin-1-ium?
1-octan-3-ylidenepyrrolidin-1-ium has a molecular weight of 182.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-3-ylidenepyrrolidin-1-ium is sourced from PubChem (CID 101429224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).