1,3-di(nonadecyl)pyrrolidin-1-ium bromide

C42H86BrN — CID 162511830

IUPAC1,3-di(nonadecyl)pyrrolidin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCCCCCCCC)C1.[Br-]
InChIInChI=1S/C42H85N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-38-40-43(41-42)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3;1H
InChIKeyVYYJPCPJRWXGSV-UHFFFAOYSA-N
MW685.06 g/mol
LogP10.59
Rot. Bonds36

About 1,3-di(nonadecyl)pyrrolidin-1-ium bromide

1,3-di(nonadecyl)pyrrolidin-1-ium bromide (PubChem CID 162511830) has the molecular formula C42H86BrN and a molecular weight of 685.06 g/mol. Its IUPAC name is 1,3-di(nonadecyl)pyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1,3-di(nonadecyl)pyrrolidin-1-ium bromide
PubChem CID162511830
Molecular FormulaC42H86BrN
Molecular Weight685.06 g/mol
Exact Mass683.59
IUPAC Name1,3-di(nonadecyl)pyrrolidin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCCCCCCCC)C1.[Br-]
InChIInChI=1S/C42H85N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-38-40-43(41-42)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3;1H
InChIKeyVYYJPCPJRWXGSV-UHFFFAOYSA-N
XLogP10.59
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 510.59
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(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
1,3-di(nonyl)piperidin-1-ium bromide
CID 162511915
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141

Frequently Asked Questions

What is the IUPAC name of 1,3-di(nonadecyl)pyrrolidin-1-ium bromide?
The IUPAC name of 1,3-di(nonadecyl)pyrrolidin-1-ium bromide (CID 162511830) is 1,3-di(nonadecyl)pyrrolidin-1-ium bromide.
What is the SMILES notation for 1,3-di(nonadecyl)pyrrolidin-1-ium bromide?
The canonical SMILES for 1,3-di(nonadecyl)pyrrolidin-1-ium bromide is CCCCCCCCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCCCCCCCC)C1.[Br-].
What is the InChIKey of 1,3-di(nonadecyl)pyrrolidin-1-ium bromide?
The InChIKey is VYYJPCPJRWXGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-38-40-43(41-42)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3;1H.
What are the key properties of 1,3-di(nonadecyl)pyrrolidin-1-ium bromide?
1,3-di(nonadecyl)pyrrolidin-1-ium bromide has a molecular weight of 685.06 g/mol, XLogP of 10.59, 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)pyrrolidin-1-ium bromide is sourced from PubChem (CID 162511830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).