1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide

C46H94Br2N2 — CID 175685029

IUPAC1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
SMILESCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCC[N+]2(CCCCCCCCCCCC)CCCC2)CCCC1.[Br-].[Br-]
InChIInChI=1S/C46H94N2.2BrH/c1-3-5-7-9-11-13-19-23-27-31-39-47(43-35-36-44-47)41-33-29-25-21-17-15-16-18-22-26-30-34-42-48(45-37-38-46-48)40-32-28-24-20-14-12-10-8-6-4-2;;/h3-46H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGQRJJZCUMFMWFW-UHFFFAOYSA-L
MW835.08 g/mol
LogP8.74
Rot. Bonds37

About 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide

1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide (PubChem CID 175685029) has the molecular formula C46H94Br2N2 and a molecular weight of 835.08 g/mol. Its IUPAC name is 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide.

Molecular Properties

Compound Name1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
PubChem CID175685029
Molecular FormulaC46H94Br2N2
Molecular Weight835.08 g/mol
Exact Mass832.58
IUPAC Name1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
SMILESCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCC[N+]2(CCCCCCCCCCCC)CCCC2)CCCC1.[Br-].[Br-]
InChIInChI=1S/C46H94N2.2BrH/c1-3-5-7-9-11-13-19-23-27-31-39-47(43-35-36-44-47)41-33-29-25-21-17-15-16-18-22-26-30-34-42-48(45-37-38-46-48)40-32-28-24-20-14-12-10-8-6-4-2;;/h3-46H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGQRJJZCUMFMWFW-UHFFFAOYSA-L
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.08
LogP ≤ 58.74
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-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide 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-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-butyl-1-octylpyrrolidin-1-ium
CID 66835414

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide?
The IUPAC name of 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide (CID 175685029) is 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide.
What is the SMILES notation for 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide?
The canonical SMILES for 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide is CCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCC[N+]2(CCCCCCCCCCCC)CCCC2)CCCC1.[Br-].[Br-].
What is the InChIKey of 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide?
The InChIKey is GQRJJZCUMFMWFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H94N2.2BrH/c1-3-5-7-9-11-13-19-23-27-31-39-47(43-35-36-44-47)41-33-29-25-21-17-15-16-18-22-26-30-34-42-48(45-37-38-46-48)40-32-28-24-20-14-12-10-8-6-4-2;;/h3-46H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide?
1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide has a molecular weight of 835.08 g/mol, XLogP of 8.74, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide is sourced from PubChem (CID 175685029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).