1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide

C28H54N2O — CID 90273569

IUPAC1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide
SMILESC=C1CC(C(=O)NCCCCCC)CN1CCCCCCCCCCCCCCCC
InChIInChI=1S/C28H54N2O/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-30-25-27(24-26(30)3)28(31)29-22-20-9-7-5-2/h27H,3-25H2,1-2H3,(H,29,31)
InChIKeyUEFOXSOEUUPZBH-UHFFFAOYSA-N
MW434.75 g/mol
LogP8.00
Rot. Bonds21

About 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide

1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide (PubChem CID 90273569) has the molecular formula C28H54N2O and a molecular weight of 434.75 g/mol. Its IUPAC name is 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide
PubChem CID90273569
Molecular FormulaC28H54N2O
Molecular Weight434.75 g/mol
Exact Mass434.42
IUPAC Name1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide
SMILESC=C1CC(C(=O)NCCCCCC)CN1CCCCCCCCCCCCCCCC
InChIInChI=1S/C28H54N2O/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-30-25-27(24-26(30)3)28(31)29-22-20-9-7-5-2/h27H,3-25H2,1-2H3,(H,29,31)
InChIKeyUEFOXSOEUUPZBH-UHFFFAOYSA-N
XLogP8.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide?
The IUPAC name of 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide (CID 90273569) is 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide?
The canonical SMILES for 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide is C=C1CC(C(=O)NCCCCCC)CN1CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide?
The InChIKey is UEFOXSOEUUPZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-30-25-27(24-26(30)3)28(31)29-22-20-9-7-5-2/h27H,3-25H2,1-2H3,(H,29,31).
What are the key properties of 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide?
1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide has a molecular weight of 434.75 g/mol, XLogP of 8.00, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 90273569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).