bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate

C22H38N4O4 — CID 68665677

IUPACbis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate
SMILESCC[NH+]1CCN(C)C1C.CC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-4-9-6-5-8(3)7(9)2/h1-4H,(H,9,10)(H,11,12);2*7H,4-6H2,1-3H3
InChIKeyMAXCXVVHUNWFIY-UHFFFAOYSA-N
MW422.57 g/mol
LogP-3.22
Rot. Bonds4

About bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate

bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate (PubChem CID 68665677) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate.

Molecular Properties

Compound Namebis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate
PubChem CID68665677
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Namebis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate
SMILESCC[NH+]1CCN(C)C1C.CC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-4-9-6-5-8(3)7(9)2/h1-4H,(H,9,10)(H,11,12);2*7H,4-6H2,1-3H3
InChIKeyMAXCXVVHUNWFIY-UHFFFAOYSA-N
XLogP-3.22
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 5-3.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 21903096
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CID 70264835
2-Imidazolinone toluate
CID 137333513
Diisopropyl ammonium phthalate
CID 164186044
Hydron;phthalate;triethylazanium
CID 20063090
Phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)
CID 21185432
Phthalate;bis(tripropylazanium)
CID 21902902
Phthalate;bis(triethylazanium)
CID 21902940
Phthalate;bis(tributylazanium)
CID 21903000
Bis(diethylazanium);phthalate
CID 21903357
Phthalate;bis(piperazin-1-ium)
CID 21903447

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate?
The IUPAC name of bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate (CID 68665677) is bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate.
What is the SMILES notation for bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate?
The canonical SMILES for bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate is CC[NH+]1CCN(C)C1C.CC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate?
The InChIKey is MAXCXVVHUNWFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-4-9-6-5-8(3)7(9)2/h1-4H,(H,9,10)(H,11,12);2*7H,4-6H2,1-3H3.
What are the key properties of bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate?
bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate has a molecular weight of 422.57 g/mol, XLogP of -3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-2,3-dimethylimidazolidin-1-ium);phthalate is sourced from PubChem (CID 68665677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).