phthalate;bis(1,2,3-trimethylimidazolidin-1-ium)

C20H34N4O4 — CID 69254372

IUPACphthalate;bis(1,2,3-trimethylimidazolidin-1-ium)
SMILESCC1N(C)CC[NH+]1C.CC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C6H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-7(2)4-5-8(6)3/h1-4H,(H,9,10)(H,11,12);2*6H,4-5H2,1-3H3
InChIKeySVMFHQDZMILFOA-UHFFFAOYSA-N
MW394.52 g/mol
LogP-4.00
Rot. Bonds2

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

phthalate;bis(1,2,3-trimethylimidazolidin-1-ium) (PubChem CID 69254372) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is phthalate;bis(1,2,3-trimethylimidazolidin-1-ium).

Molecular Properties

Compound Namephthalate;bis(1,2,3-trimethylimidazolidin-1-ium)
PubChem CID69254372
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Namephthalate;bis(1,2,3-trimethylimidazolidin-1-ium)
SMILESCC1N(C)CC[NH+]1C.CC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C6H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-7(2)4-5-8(6)3/h1-4H,(H,9,10)(H,11,12);2*6H,4-5H2,1-3H3
InChIKeySVMFHQDZMILFOA-UHFFFAOYSA-N
XLogP-4.00
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 21903096
Diethylenetriamine dihdrophthalate
CID 74765934
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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 phthalate;bis(1,2,3-trimethylimidazolidin-1-ium)?
The IUPAC name of phthalate;bis(1,2,3-trimethylimidazolidin-1-ium) (CID 69254372) is phthalate;bis(1,2,3-trimethylimidazolidin-1-ium).
What is the SMILES notation for phthalate;bis(1,2,3-trimethylimidazolidin-1-ium)?
The canonical SMILES for phthalate;bis(1,2,3-trimethylimidazolidin-1-ium) is CC1N(C)CC[NH+]1C.CC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of phthalate;bis(1,2,3-trimethylimidazolidin-1-ium)?
The InChIKey is SVMFHQDZMILFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C6H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-7(2)4-5-8(6)3/h1-4H,(H,9,10)(H,11,12);2*6H,4-5H2,1-3H3.
What are the key properties of phthalate;bis(1,2,3-trimethylimidazolidin-1-ium)?
phthalate;bis(1,2,3-trimethylimidazolidin-1-ium) has a molecular weight of 394.52 g/mol, XLogP of -4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phthalate;bis(1,2,3-trimethylimidazolidin-1-ium) is sourced from PubChem (CID 69254372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).