3-hexadecyl-2-methylpyrrolidine

C21H43N — CID 54209910

IUPAC3-hexadecyl-2-methylpyrrolidine
SMILESCCCCCCCCCCCCCCCCC1CCNC1C
InChIInChI=1S/C21H43N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22-20(21)2/h20-22H,3-19H2,1-2H3
InChIKeyPVFNIBUMDCDZSG-UHFFFAOYSA-N
MW309.58 g/mol
LogP6.86
Rot. Bonds15

About 3-hexadecyl-2-methylpyrrolidine

3-hexadecyl-2-methylpyrrolidine (PubChem CID 54209910) has the molecular formula C21H43N and a molecular weight of 309.58 g/mol. Its IUPAC name is 3-hexadecyl-2-methylpyrrolidine.

Molecular Properties

Compound Name3-hexadecyl-2-methylpyrrolidine
PubChem CID54209910
Molecular FormulaC21H43N
Molecular Weight309.58 g/mol
Exact Mass309.34
IUPAC Name3-hexadecyl-2-methylpyrrolidine
SMILESCCCCCCCCCCCCCCCCC1CCNC1C
InChIInChI=1S/C21H43N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22-20(21)2/h20-22H,3-19H2,1-2H3
InChIKeyPVFNIBUMDCDZSG-UHFFFAOYSA-N
XLogP6.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.58
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-methylpyrrolidine?
The IUPAC name of 3-hexadecyl-2-methylpyrrolidine (CID 54209910) is 3-hexadecyl-2-methylpyrrolidine.
What is the SMILES notation for 3-hexadecyl-2-methylpyrrolidine?
The canonical SMILES for 3-hexadecyl-2-methylpyrrolidine is CCCCCCCCCCCCCCCCC1CCNC1C.
What is the InChIKey of 3-hexadecyl-2-methylpyrrolidine?
The InChIKey is PVFNIBUMDCDZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22-20(21)2/h20-22H,3-19H2,1-2H3.
What are the key properties of 3-hexadecyl-2-methylpyrrolidine?
3-hexadecyl-2-methylpyrrolidine has a molecular weight of 309.58 g/mol, XLogP of 6.86, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-2-methylpyrrolidine is sourced from PubChem (CID 54209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).