2-butyl-1-dodecylpyrrolidin-1-ium chloride

C20H42ClN — CID 171571110

IUPAC2-butyl-1-dodecylpyrrolidin-1-ium chloride
SMILESCCCCCCCCCCCC[NH+]1CCCC1CCCC.[Cl-]
InChIInChI=1S/C20H41N.ClH/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;/h20H,3-19H2,1-2H3;1H
InChIKeyLTSJBQLKPMGXLV-UHFFFAOYSA-N
MW332.02 g/mol
LogP2.15
Rot. Bonds14

About 2-butyl-1-dodecylpyrrolidin-1-ium chloride

2-butyl-1-dodecylpyrrolidin-1-ium chloride (PubChem CID 171571110) has the molecular formula C20H42ClN and a molecular weight of 332.02 g/mol. Its IUPAC name is 2-butyl-1-dodecylpyrrolidin-1-ium chloride.

Molecular Properties

Compound Name2-butyl-1-dodecylpyrrolidin-1-ium chloride
PubChem CID171571110
Molecular FormulaC20H42ClN
Molecular Weight332.02 g/mol
Exact Mass331.30
IUPAC Name2-butyl-1-dodecylpyrrolidin-1-ium chloride
SMILESCCCCCCCCCCCC[NH+]1CCCC1CCCC.[Cl-]
InChIInChI=1S/C20H41N.ClH/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;/h20H,3-19H2,1-2H3;1H
InChIKeyLTSJBQLKPMGXLV-UHFFFAOYSA-N
XLogP2.15
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.02
LogP ≤ 52.15
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

2-butyl-1-heptylpyrrolidin-1-ium fluoride
CID 171570289
2-butyl-1-dodecylpiperidin-1-ium chloride
CID 171570781
2-butyl-1-pentylpyrrolidin-1-ium cyanide
CID 171570457
2-butyl-1-dodecylpiperidin-1-ium cyanide
CID 171571571
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
1-butyl-2-propylpyrrolidin-1-ium fluoride
CID 171571217
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-dodecylpyrrolidin-1-ium chloride?
The IUPAC name of 2-butyl-1-dodecylpyrrolidin-1-ium chloride (CID 171571110) is 2-butyl-1-dodecylpyrrolidin-1-ium chloride.
What is the SMILES notation for 2-butyl-1-dodecylpyrrolidin-1-ium chloride?
The canonical SMILES for 2-butyl-1-dodecylpyrrolidin-1-ium chloride is CCCCCCCCCCCC[NH+]1CCCC1CCCC.[Cl-].
What is the InChIKey of 2-butyl-1-dodecylpyrrolidin-1-ium chloride?
The InChIKey is LTSJBQLKPMGXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N.ClH/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;/h20H,3-19H2,1-2H3;1H.
What are the key properties of 2-butyl-1-dodecylpyrrolidin-1-ium chloride?
2-butyl-1-dodecylpyrrolidin-1-ium chloride has a molecular weight of 332.02 g/mol, XLogP of 2.15, 14 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-dodecylpyrrolidin-1-ium chloride is sourced from PubChem (CID 171571110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).