1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione

C22H40NO3+ — CID 123842311

IUPAC1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione
SMILESCCCCCCCCC=CCCCCCCCC[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C22H40NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)21(24)18-19-22(23)25/h9-10,26H,2-8,11-20H2,1H3/q+1
InChIKeyGRAGWBIVVXJPPC-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.08
Rot. Bonds16

About 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione

1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione (PubChem CID 123842311) has the molecular formula C22H40NO3+ and a molecular weight of 366.57 g/mol. Its IUPAC name is 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione
PubChem CID123842311
Molecular FormulaC22H40NO3+
Molecular Weight366.57 g/mol
Exact Mass366.30
IUPAC Name1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione
SMILESCCCCCCCCC=CCCCCCCCC[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C22H40NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)21(24)18-19-22(23)25/h9-10,26H,2-8,11-20H2,1H3/q+1
InChIKeyGRAGWBIVVXJPPC-UHFFFAOYSA-N
XLogP6.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione
CID 20838799
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione?
The IUPAC name of 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione (CID 123842311) is 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione is CCCCCCCCC=CCCCCCCCC[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione?
The InChIKey is GRAGWBIVVXJPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)21(24)18-19-22(23)25/h9-10,26H,2-8,11-20H2,1H3/q+1.
What are the key properties of 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione?
1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione has a molecular weight of 366.57 g/mol, XLogP of 6.08, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 123842311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).