1,3-di(tetradecyl)pyrrolidin-1-ium chloride

C32H66ClN — CID 162511911

IUPAC1,3-di(tetradecyl)pyrrolidin-1-ium chloride
SMILESCCCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCCC)C1.[Cl-]
InChIInChI=1S/C32H65N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-28-30-33(31-32)29-26-24-22-20-18-16-14-12-10-8-6-4-2;/h32H,3-31H2,1-2H3;1H
InChIKeyAVUDYZWDLAXWHP-UHFFFAOYSA-N
MW500.34 g/mol
LogP6.69
Rot. Bonds26

About 1,3-di(tetradecyl)pyrrolidin-1-ium chloride

1,3-di(tetradecyl)pyrrolidin-1-ium chloride (PubChem CID 162511911) has the molecular formula C32H66ClN and a molecular weight of 500.34 g/mol. Its IUPAC name is 1,3-di(tetradecyl)pyrrolidin-1-ium chloride.

Molecular Properties

Compound Name1,3-di(tetradecyl)pyrrolidin-1-ium chloride
PubChem CID162511911
Molecular FormulaC32H66ClN
Molecular Weight500.34 g/mol
Exact Mass499.49
IUPAC Name1,3-di(tetradecyl)pyrrolidin-1-ium chloride
SMILESCCCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCCC)C1.[Cl-]
InChIInChI=1S/C32H65N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-28-30-33(31-32)29-26-24-22-20-18-16-14-12-10-8-6-4-2;/h32H,3-31H2,1-2H3;1H
InChIKeyAVUDYZWDLAXWHP-UHFFFAOYSA-N
XLogP6.69
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.34
LogP ≤ 56.69
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(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-octylpyrrolidin-1-ium fluoride
CID 171571275
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
1,3-di(nonyl)piperidin-1-ium bromide
CID 162511915
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222

Frequently Asked Questions

What is the IUPAC name of 1,3-di(tetradecyl)pyrrolidin-1-ium chloride?
The IUPAC name of 1,3-di(tetradecyl)pyrrolidin-1-ium chloride (CID 162511911) is 1,3-di(tetradecyl)pyrrolidin-1-ium chloride.
What is the SMILES notation for 1,3-di(tetradecyl)pyrrolidin-1-ium chloride?
The canonical SMILES for 1,3-di(tetradecyl)pyrrolidin-1-ium chloride is CCCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCCC)C1.[Cl-].
What is the InChIKey of 1,3-di(tetradecyl)pyrrolidin-1-ium chloride?
The InChIKey is AVUDYZWDLAXWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H65N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-28-30-33(31-32)29-26-24-22-20-18-16-14-12-10-8-6-4-2;/h32H,3-31H2,1-2H3;1H.
What are the key properties of 1,3-di(tetradecyl)pyrrolidin-1-ium chloride?
1,3-di(tetradecyl)pyrrolidin-1-ium chloride has a molecular weight of 500.34 g/mol, XLogP of 6.69, 26 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(tetradecyl)pyrrolidin-1-ium chloride is sourced from PubChem (CID 162511911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).