1,3-di(nonadecyl)piperidin-1-ium chloride

C43H88ClN — CID 162511824

IUPAC1,3-di(nonadecyl)piperidin-1-ium chloride
SMILESCCCCCCCCCCCCCCCCCCCC1CCC[NH+](CCCCCCCCCCCCCCCCCCC)C1.[Cl-]
InChIInChI=1S/C43H87N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-39-37-41-44(42-43)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43H,3-42H2,1-2H3;1H
InChIKeyCKTFFHCKYJDIAC-UHFFFAOYSA-N
MW654.64 g/mol
LogP10.98
Rot. Bonds36

About 1,3-di(nonadecyl)piperidin-1-ium chloride

1,3-di(nonadecyl)piperidin-1-ium chloride (PubChem CID 162511824) has the molecular formula C43H88ClN and a molecular weight of 654.64 g/mol. Its IUPAC name is 1,3-di(nonadecyl)piperidin-1-ium chloride.

Molecular Properties

Compound Name1,3-di(nonadecyl)piperidin-1-ium chloride
PubChem CID162511824
Molecular FormulaC43H88ClN
Molecular Weight654.64 g/mol
Exact Mass653.66
IUPAC Name1,3-di(nonadecyl)piperidin-1-ium chloride
SMILESCCCCCCCCCCCCCCCCCCCC1CCC[NH+](CCCCCCCCCCCCCCCCCCC)C1.[Cl-]
InChIInChI=1S/C43H87N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-39-37-41-44(42-43)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43H,3-42H2,1-2H3;1H
InChIKeyCKTFFHCKYJDIAC-UHFFFAOYSA-N
XLogP10.98
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 510.98
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(icosyl)piperidin-1-ium bromide
CID 162511793
1,3-di(nonyl)piperidin-1-ium bromide
CID 162511915
3-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-propylpiperidin-1-ium fluoride
CID 171570345
1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275

Frequently Asked Questions

What is the IUPAC name of 1,3-di(nonadecyl)piperidin-1-ium chloride?
The IUPAC name of 1,3-di(nonadecyl)piperidin-1-ium chloride (CID 162511824) is 1,3-di(nonadecyl)piperidin-1-ium chloride.
What is the SMILES notation for 1,3-di(nonadecyl)piperidin-1-ium chloride?
The canonical SMILES for 1,3-di(nonadecyl)piperidin-1-ium chloride is CCCCCCCCCCCCCCCCCCCC1CCC[NH+](CCCCCCCCCCCCCCCCCCC)C1.[Cl-].
What is the InChIKey of 1,3-di(nonadecyl)piperidin-1-ium chloride?
The InChIKey is CKTFFHCKYJDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-39-37-41-44(42-43)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43H,3-42H2,1-2H3;1H.
What are the key properties of 1,3-di(nonadecyl)piperidin-1-ium chloride?
1,3-di(nonadecyl)piperidin-1-ium chloride has a molecular weight of 654.64 g/mol, XLogP of 10.98, 36 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(nonadecyl)piperidin-1-ium chloride is sourced from PubChem (CID 162511824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).