3-butyl-1-undecylpyrrolidin-1-ium chloride

C19H40ClN — CID 171571284

IUPAC3-butyl-1-undecylpyrrolidin-1-ium chloride
SMILESCCCCCCCCCCC[NH+]1CCC(CCCC)C1.[Cl-]
InChIInChI=1S/C19H39N.ClH/c1-3-5-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-6-4-2;/h19H,3-18H2,1-2H3;1H
InChIKeyBNSFJEBUAHIVTH-UHFFFAOYSA-N
MW317.99 g/mol
LogP1.62
Rot. Bonds13

About 3-butyl-1-undecylpyrrolidin-1-ium chloride

3-butyl-1-undecylpyrrolidin-1-ium chloride (PubChem CID 171571284) has the molecular formula C19H40ClN and a molecular weight of 317.99 g/mol. Its IUPAC name is 3-butyl-1-undecylpyrrolidin-1-ium chloride.

Molecular Properties

Compound Name3-butyl-1-undecylpyrrolidin-1-ium chloride
PubChem CID171571284
Molecular FormulaC19H40ClN
Molecular Weight317.99 g/mol
Exact Mass317.28
IUPAC Name3-butyl-1-undecylpyrrolidin-1-ium chloride
SMILESCCCCCCCCCCC[NH+]1CCC(CCCC)C1.[Cl-]
InChIInChI=1S/C19H39N.ClH/c1-3-5-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-6-4-2;/h19H,3-18H2,1-2H3;1H
InChIKeyBNSFJEBUAHIVTH-UHFFFAOYSA-N
XLogP1.62
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.99
LogP ≤ 51.62
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

3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
3-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-undecylpyrrolidin-1-ium chloride?
The IUPAC name of 3-butyl-1-undecylpyrrolidin-1-ium chloride (CID 171571284) is 3-butyl-1-undecylpyrrolidin-1-ium chloride.
What is the SMILES notation for 3-butyl-1-undecylpyrrolidin-1-ium chloride?
The canonical SMILES for 3-butyl-1-undecylpyrrolidin-1-ium chloride is CCCCCCCCCCC[NH+]1CCC(CCCC)C1.[Cl-].
What is the InChIKey of 3-butyl-1-undecylpyrrolidin-1-ium chloride?
The InChIKey is BNSFJEBUAHIVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N.ClH/c1-3-5-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-6-4-2;/h19H,3-18H2,1-2H3;1H.
What are the key properties of 3-butyl-1-undecylpyrrolidin-1-ium chloride?
3-butyl-1-undecylpyrrolidin-1-ium chloride has a molecular weight of 317.99 g/mol, XLogP of 1.62, 13 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-undecylpyrrolidin-1-ium chloride is sourced from PubChem (CID 171571284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).