bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate

C24H42N4O4 — CID 67588698

IUPACbis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate
SMILESCCN1CC[NH+](CC)C1C.CCN1CC[NH+](CC)C1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C8H18N2.C8H6O4/c2*1-4-9-6-7-10(5-2)8(9)3;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*8H,4-7H2,1-3H3;1-4H,(H,9,10)(H,11,12)
InChIKeyHHQHCRBDWKIQJK-UHFFFAOYSA-N
MW450.62 g/mol
LogP-2.44
Rot. Bonds6

About bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate

bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate (PubChem CID 67588698) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate.

Molecular Properties

Compound Namebis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate
PubChem CID67588698
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Namebis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate
SMILESCCN1CC[NH+](CC)C1C.CCN1CC[NH+](CC)C1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C8H18N2.C8H6O4/c2*1-4-9-6-7-10(5-2)8(9)3;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*8H,4-7H2,1-3H3;1-4H,(H,9,10)(H,11,12)
InChIKeyHHQHCRBDWKIQJK-UHFFFAOYSA-N
XLogP-2.44
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 5-2.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetraethylammonium phthalate
CID 21903096
Diethylenetriamine dihdrophthalate
CID 74765934
Phthalic acid;1,2,3,4-tetramethylimidazolidine
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(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate?
The IUPAC name of bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate (CID 67588698) is bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate.
What is the SMILES notation for bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate?
The canonical SMILES for bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate is CCN1CC[NH+](CC)C1C.CCN1CC[NH+](CC)C1C.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate?
The InChIKey is HHQHCRBDWKIQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18N2.C8H6O4/c2*1-4-9-6-7-10(5-2)8(9)3;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*8H,4-7H2,1-3H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate?
bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate has a molecular weight of 450.62 g/mol, XLogP of -2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-diethyl-2-methylimidazolidin-1-ium);phthalate is sourced from PubChem (CID 67588698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).