1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide

C46H90Br2N2 — CID 175686221

IUPAC1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide
SMILESCCCCCCCCCCCCCCCC[N+]1(CC#CC[N+]2(CCCCCCCCCCCCCCCC)CCCCC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C46H90N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39-47(41-33-29-34-42-47)45-37-38-46-48(43-35-30-36-44-48)40-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-36,39-46H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXTUWEXANWISBTM-UHFFFAOYSA-L
MW831.05 g/mol
LogP7.96
Rot. Bonds32

About 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide

1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide (PubChem CID 175686221) has the molecular formula C46H90Br2N2 and a molecular weight of 831.05 g/mol. Its IUPAC name is 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide.

Molecular Properties

Compound Name1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide
PubChem CID175686221
Molecular FormulaC46H90Br2N2
Molecular Weight831.05 g/mol
Exact Mass828.55
IUPAC Name1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide
SMILESCCCCCCCCCCCCCCCC[N+]1(CC#CC[N+]2(CCCCCCCCCCCCCCCC)CCCCC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C46H90N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39-47(41-33-29-34-42-47)45-37-38-46-48(43-35-30-36-44-48)40-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-36,39-46H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXTUWEXANWISBTM-UHFFFAOYSA-L
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.05
LogP ≤ 57.96
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-octyl-1-[4-(1-octylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-1-ium dibromide
CID 175684641
1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
CID 18962258
1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium
CID 18962252
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
CID 175685029
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
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

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide?
The IUPAC name of 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide (CID 175686221) is 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide.
What is the SMILES notation for 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide?
The canonical SMILES for 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide is CCCCCCCCCCCCCCCC[N+]1(CC#CC[N+]2(CCCCCCCCCCCCCCCC)CCCCC2)CCCCC1.[Br-].[Br-].
What is the InChIKey of 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide?
The InChIKey is XTUWEXANWISBTM-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H90N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39-47(41-33-29-34-42-47)45-37-38-46-48(43-35-30-36-44-48)40-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-36,39-46H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide?
1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide has a molecular weight of 831.05 g/mol, XLogP of 7.96, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide is sourced from PubChem (CID 175686221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).