1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate

C13H30NO4P — CID 89482927

IUPAC1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
SMILESCCCC[N+]1(C)CCCC1.CCOP(=O)([O-])OCC
InChIInChI=1S/C9H20N.C4H11O4P/c1-3-4-7-10(2)8-5-6-9-10;1-3-7-9(5,6)8-4-2/h3-9H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyNDSJODIIWMRGPU-UHFFFAOYSA-M
MW295.36 g/mol
LogP2.55
Rot. Bonds7

About 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate

1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate (PubChem CID 89482927) has the molecular formula C13H30NO4P and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
PubChem CID89482927
Molecular FormulaC13H30NO4P
Molecular Weight295.36 g/mol
Exact Mass295.19
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
SMILESCCCC[N+]1(C)CCCC1.CCOP(=O)([O-])OCC
InChIInChI=1S/C9H20N.C4H11O4P/c1-3-4-7-10(2)8-5-6-9-10;1-3-7-9(5,6)8-4-2/h3-9H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyNDSJODIIWMRGPU-UHFFFAOYSA-M
XLogP2.55
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate (CID 89482927) is 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate is CCCC[N+]1(C)CCCC1.CCOP(=O)([O-])OCC.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate?
The InChIKey is NDSJODIIWMRGPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C4H11O4P/c1-3-4-7-10(2)8-5-6-9-10;1-3-7-9(5,6)8-4-2/h3-9H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate?
1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate has a molecular weight of 295.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate is sourced from PubChem (CID 89482927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).