1-heptadecyl-1-octadecylpyrrolidin-1-ium

C39H80N+ — CID 69389776

IUPAC1-heptadecyl-1-octadecylpyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCCC)CCCC1
InChIInChI=1S/C39H80N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-40(38-34-35-39-40)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3/q+1
InChIKeySKRYBRUXCZXQTG-UHFFFAOYSA-N
MW563.08 g/mol
LogP13.73
Rot. Bonds33

About 1-heptadecyl-1-octadecylpyrrolidin-1-ium

1-heptadecyl-1-octadecylpyrrolidin-1-ium (PubChem CID 69389776) has the molecular formula C39H80N+ and a molecular weight of 563.08 g/mol. Its IUPAC name is 1-heptadecyl-1-octadecylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-heptadecyl-1-octadecylpyrrolidin-1-ium
PubChem CID69389776
Molecular FormulaC39H80N+
Molecular Weight563.08 g/mol
Exact Mass562.63
IUPAC Name1-heptadecyl-1-octadecylpyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCCC)CCCC1
InChIInChI=1S/C39H80N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-40(38-34-35-39-40)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3/q+1
InChIKeySKRYBRUXCZXQTG-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 513.73
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-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-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
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-heptadecyl-1-octadecylpyrrolidin-1-ium?
The IUPAC name of 1-heptadecyl-1-octadecylpyrrolidin-1-ium (CID 69389776) is 1-heptadecyl-1-octadecylpyrrolidin-1-ium.
What is the SMILES notation for 1-heptadecyl-1-octadecylpyrrolidin-1-ium?
The canonical SMILES for 1-heptadecyl-1-octadecylpyrrolidin-1-ium is CCCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCCC)CCCC1.
What is the InChIKey of 1-heptadecyl-1-octadecylpyrrolidin-1-ium?
The InChIKey is SKRYBRUXCZXQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-40(38-34-35-39-40)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3/q+1.
What are the key properties of 1-heptadecyl-1-octadecylpyrrolidin-1-ium?
1-heptadecyl-1-octadecylpyrrolidin-1-ium has a molecular weight of 563.08 g/mol, XLogP of 13.73, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-1-octadecylpyrrolidin-1-ium is sourced from PubChem (CID 69389776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).