1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione

C14H19N2O4+ — CID 54441207

IUPAC1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione
SMILESCCCCCC[N+]1([C@H]2CC(=O)NC2=O)C(=O)C=CC1=O
InChIInChI=1S/C14H18N2O4/c1-2-3-4-5-8-16(12(18)6-7-13(16)19)10-9-11(17)15-14(10)20/h6-7,10H,2-5,8-9H2,1H3/p+1/t10-/m0/s1
InChIKeyWOFHILNSHJRRCR-JTQLQIEISA-O
MW279.32 g/mol
LogP0.42
Rot. Bonds6

About 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione

1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione (PubChem CID 54441207) has the molecular formula C14H19N2O4+ and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione.

Molecular Properties

Compound Name1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione
PubChem CID54441207
Molecular FormulaC14H19N2O4+
Molecular Weight279.32 g/mol
Exact Mass279.13
IUPAC Name1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione
SMILESCCCCCC[N+]1([C@H]2CC(=O)NC2=O)C(=O)C=CC1=O
InChIInChI=1S/C14H18N2O4/c1-2-3-4-5-8-16(12(18)6-7-13(16)19)10-9-11(17)15-14(10)20/h6-7,10H,2-5,8-9H2,1H3/p+1/t10-/m0/s1
InChIKeyWOFHILNSHJRRCR-JTQLQIEISA-O
XLogP0.42
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione?
The IUPAC name of 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione (CID 54441207) is 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione.
What is the SMILES notation for 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione?
The canonical SMILES for 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione is CCCCCC[N+]1([C@H]2CC(=O)NC2=O)C(=O)C=CC1=O.
What is the InChIKey of 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione?
The InChIKey is WOFHILNSHJRRCR-JTQLQIEISA-O. The full InChI is InChI=1S/C14H18N2O4/c1-2-3-4-5-8-16(12(18)6-7-13(16)19)10-9-11(17)15-14(10)20/h6-7,10H,2-5,8-9H2,1H3/p+1/t10-/m0/s1.
What are the key properties of 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione?
1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione has a molecular weight of 279.32 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione is sourced from PubChem (CID 54441207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).