1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium

C38H78N2+2 — CID 102527529

IUPAC1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
SMILESCCCCCCCCCCCC[N+]1(CCCCCC[N+]2(CCCCCCCCCCCC)CCCC2)CCCC1
InChIInChI=1S/C38H78N2/c1-3-5-7-9-11-13-15-17-19-23-31-39(35-27-28-36-39)33-25-21-22-26-34-40(37-29-30-38-40)32-24-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3/q+2
InChIKeyFJYQTYYKTGNJKR-UHFFFAOYSA-N
MW563.06 g/mol
LogP11.61
Rot. Bonds29

About 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium

1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium (PubChem CID 102527529) has the molecular formula C38H78N2+2 and a molecular weight of 563.06 g/mol. Its IUPAC name is 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
PubChem CID102527529
Molecular FormulaC38H78N2+2
Molecular Weight563.06 g/mol
Exact Mass562.62
IUPAC Name1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
SMILESCCCCCCCCCCCC[N+]1(CCCCCC[N+]2(CCCCCCCCCCCC)CCCC2)CCCC1
InChIInChI=1S/C38H78N2/c1-3-5-7-9-11-13-15-17-19-23-31-39(35-27-28-36-39)33-25-21-22-26-34-40(37-29-30-38-40)32-24-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3/q+2
InChIKeyFJYQTYYKTGNJKR-UHFFFAOYSA-N
XLogP11.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 511.61
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'}

Analyze 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium with MolForge

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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-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
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
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium?
The IUPAC name of 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium (CID 102527529) is 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium?
The canonical SMILES for 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium is CCCCCCCCCCCC[N+]1(CCCCCC[N+]2(CCCCCCCCCCCC)CCCC2)CCCC1.
What is the InChIKey of 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium?
The InChIKey is FJYQTYYKTGNJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N2/c1-3-5-7-9-11-13-15-17-19-23-31-39(35-27-28-36-39)33-25-21-22-26-34-40(37-29-30-38-40)32-24-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3/q+2.
What are the key properties of 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium?
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium has a molecular weight of 563.06 g/mol, XLogP of 11.61, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium is sourced from PubChem (CID 102527529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).