1,3-di(icosyl)piperidin-1-ium bromide

C45H92BrN — CID 162511793

IUPAC1,3-di(icosyl)piperidin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCC1CCC[NH+](CCCCCCCCCCCCCCCCCCCC)C1.[Br-]
InChIInChI=1S/C45H91N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45-41-39-43-46(44-45)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h45H,3-44H2,1-2H3;1H
InChIKeyQNWCOOBLXAOFOE-UHFFFAOYSA-N
MW727.14 g/mol
LogP11.76
Rot. Bonds38

About 1,3-di(icosyl)piperidin-1-ium bromide

1,3-di(icosyl)piperidin-1-ium bromide (PubChem CID 162511793) has the molecular formula C45H92BrN and a molecular weight of 727.14 g/mol. Its IUPAC name is 1,3-di(icosyl)piperidin-1-ium bromide.

Molecular Properties

Compound Name1,3-di(icosyl)piperidin-1-ium bromide
PubChem CID162511793
Molecular FormulaC45H92BrN
Molecular Weight727.14 g/mol
Exact Mass725.64
IUPAC Name1,3-di(icosyl)piperidin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCC1CCC[NH+](CCCCCCCCCCCCCCCCCCCC)C1.[Br-]
InChIInChI=1S/C45H91N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45-41-39-43-46(44-45)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h45H,3-44H2,1-2H3;1H
InChIKeyQNWCOOBLXAOFOE-UHFFFAOYSA-N
XLogP11.76
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.14
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-di(nonyl)piperidin-1-ium bromide
CID 162511915
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
3-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
3-butyl-1-propylpiperidin-1-ium fluoride
CID 171570345
3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610
1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275

Frequently Asked Questions

What is the IUPAC name of 1,3-di(icosyl)piperidin-1-ium bromide?
The IUPAC name of 1,3-di(icosyl)piperidin-1-ium bromide (CID 162511793) is 1,3-di(icosyl)piperidin-1-ium bromide.
What is the SMILES notation for 1,3-di(icosyl)piperidin-1-ium bromide?
The canonical SMILES for 1,3-di(icosyl)piperidin-1-ium bromide is CCCCCCCCCCCCCCCCCCCCC1CCC[NH+](CCCCCCCCCCCCCCCCCCCC)C1.[Br-].
What is the InChIKey of 1,3-di(icosyl)piperidin-1-ium bromide?
The InChIKey is QNWCOOBLXAOFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45-41-39-43-46(44-45)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h45H,3-44H2,1-2H3;1H.
What are the key properties of 1,3-di(icosyl)piperidin-1-ium bromide?
1,3-di(icosyl)piperidin-1-ium bromide has a molecular weight of 727.14 g/mol, XLogP of 11.76, 38 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(icosyl)piperidin-1-ium bromide is sourced from PubChem (CID 162511793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).