1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione

C24H46NO2+ — CID 22728700

IUPAC1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione
SMILESCCCCCCCCCCCCC1CC(=O)[N+](CCCC)(CCCC)C1=O
InChIInChI=1S/C24H46NO2/c1-4-7-10-11-12-13-14-15-16-17-18-22-21-23(26)25(24(22)27,19-8-5-2)20-9-6-3/h22H,4-21H2,1-3H3/q+1
InChIKeyBEXOQYHHXRBQRJ-UHFFFAOYSA-N
MW380.64 g/mol
LogP6.79
Rot. Bonds17

About 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione

1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione (PubChem CID 22728700) has the molecular formula C24H46NO2+ and a molecular weight of 380.64 g/mol. Its IUPAC name is 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione
PubChem CID22728700
Molecular FormulaC24H46NO2+
Molecular Weight380.64 g/mol
Exact Mass380.35
IUPAC Name1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione
SMILESCCCCCCCCCCCCC1CC(=O)[N+](CCCC)(CCCC)C1=O
InChIInChI=1S/C24H46NO2/c1-4-7-10-11-12-13-14-15-16-17-18-22-21-23(26)25(24(22)27,19-8-5-2)20-9-6-3/h22H,4-21H2,1-3H3/q+1
InChIKeyBEXOQYHHXRBQRJ-UHFFFAOYSA-N
XLogP6.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione?
The IUPAC name of 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione (CID 22728700) is 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione is CCCCCCCCCCCCC1CC(=O)[N+](CCCC)(CCCC)C1=O.
What is the InChIKey of 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione?
The InChIKey is BEXOQYHHXRBQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46NO2/c1-4-7-10-11-12-13-14-15-16-17-18-22-21-23(26)25(24(22)27,19-8-5-2)20-9-6-3/h22H,4-21H2,1-3H3/q+1.
What are the key properties of 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione?
1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione has a molecular weight of 380.64 g/mol, XLogP of 6.79, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 22728700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).