1-dodecyl-1-pentylpyrrolidin-1-ium

C21H44N+ — CID 69392906

IUPAC1-dodecyl-1-pentylpyrrolidin-1-ium
SMILESCCCCCCCCCCCC[N+]1(CCCCC)CCCC1
InChIInChI=1S/C21H44N/c1-3-5-7-8-9-10-11-12-13-15-19-22(18-14-6-4-2)20-16-17-21-22/h3-21H2,1-2H3/q+1
InChIKeyZMDQJVWHHONNPD-UHFFFAOYSA-N
MW310.59 g/mol
LogP6.71
Rot. Bonds15

About 1-dodecyl-1-pentylpyrrolidin-1-ium

1-dodecyl-1-pentylpyrrolidin-1-ium (PubChem CID 69392906) has the molecular formula C21H44N+ and a molecular weight of 310.59 g/mol. Its IUPAC name is 1-dodecyl-1-pentylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-dodecyl-1-pentylpyrrolidin-1-ium
PubChem CID69392906
Molecular FormulaC21H44N+
Molecular Weight310.59 g/mol
Exact Mass310.35
IUPAC Name1-dodecyl-1-pentylpyrrolidin-1-ium
SMILESCCCCCCCCCCCC[N+]1(CCCCC)CCCC1
InChIInChI=1S/C21H44N/c1-3-5-7-8-9-10-11-12-13-15-19-22(18-14-6-4-2)20-16-17-21-22/h3-21H2,1-2H3/q+1
InChIKeyZMDQJVWHHONNPD-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 56.71
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_2', 'substructure': 'N/A'}

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Related Compounds

1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
CID 175685029
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-pentylpyrrolidin-1-ium?
The IUPAC name of 1-dodecyl-1-pentylpyrrolidin-1-ium (CID 69392906) is 1-dodecyl-1-pentylpyrrolidin-1-ium.
What is the SMILES notation for 1-dodecyl-1-pentylpyrrolidin-1-ium?
The canonical SMILES for 1-dodecyl-1-pentylpyrrolidin-1-ium is CCCCCCCCCCCC[N+]1(CCCCC)CCCC1.
What is the InChIKey of 1-dodecyl-1-pentylpyrrolidin-1-ium?
The InChIKey is ZMDQJVWHHONNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N/c1-3-5-7-8-9-10-11-12-13-15-19-22(18-14-6-4-2)20-16-17-21-22/h3-21H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-1-pentylpyrrolidin-1-ium?
1-dodecyl-1-pentylpyrrolidin-1-ium has a molecular weight of 310.59 g/mol, XLogP of 6.71, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-pentylpyrrolidin-1-ium is sourced from PubChem (CID 69392906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).