bis(1-ethylpyrrolidin-1-ium);phthalate

C20H32N2O4 — CID 159805244

IUPACbis(1-ethylpyrrolidin-1-ium);phthalate
SMILESCC[NH+]1CCCC1.CC[NH+]1CCCC1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C6H13N/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-7-5-3-4-6-7/h1-4H,(H,9,10)(H,11,12);2*2-6H2,1H3
InChIKeyNKHPPWVQJAAUFN-UHFFFAOYSA-N
MW364.49 g/mol
LogP-2.22
Rot. Bonds4

About bis(1-ethylpyrrolidin-1-ium);phthalate

bis(1-ethylpyrrolidin-1-ium);phthalate (PubChem CID 159805244) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is bis(1-ethylpyrrolidin-1-ium);phthalate.

Molecular Properties

Compound Namebis(1-ethylpyrrolidin-1-ium);phthalate
PubChem CID159805244
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Namebis(1-ethylpyrrolidin-1-ium);phthalate
SMILESCC[NH+]1CCCC1.CC[NH+]1CCCC1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C6H13N/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-7-5-3-4-6-7/h1-4H,(H,9,10)(H,11,12);2*2-6H2,1H3
InChIKeyNKHPPWVQJAAUFN-UHFFFAOYSA-N
XLogP-2.22
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
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Frequently Asked Questions

What is the IUPAC name of bis(1-ethylpyrrolidin-1-ium);phthalate?
The IUPAC name of bis(1-ethylpyrrolidin-1-ium);phthalate (CID 159805244) is bis(1-ethylpyrrolidin-1-ium);phthalate.
What is the SMILES notation for bis(1-ethylpyrrolidin-1-ium);phthalate?
The canonical SMILES for bis(1-ethylpyrrolidin-1-ium);phthalate is CC[NH+]1CCCC1.CC[NH+]1CCCC1.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(1-ethylpyrrolidin-1-ium);phthalate?
The InChIKey is NKHPPWVQJAAUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C6H13N/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-7-5-3-4-6-7/h1-4H,(H,9,10)(H,11,12);2*2-6H2,1H3.
What are the key properties of bis(1-ethylpyrrolidin-1-ium);phthalate?
bis(1-ethylpyrrolidin-1-ium);phthalate has a molecular weight of 364.49 g/mol, XLogP of -2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylpyrrolidin-1-ium);phthalate is sourced from PubChem (CID 159805244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).