phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)

C22H34N4O4 — CID 68669102

IUPACphthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)
SMILESCC1=[N+](C)C(C)(C)CN1.CC1=[N+](C)C(C)(C)CN1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-8-5-7(2,3)9(6)4/h1-4H,(H,9,10)(H,11,12);2*5H2,1-4H3
InChIKeyIQIMUOXRRGJDNG-UHFFFAOYSA-N
MW418.54 g/mol
LogP-0.73
Rot. Bonds2

About phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)

phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium) (PubChem CID 68669102) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium).

Molecular Properties

Compound Namephthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)
PubChem CID68669102
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Namephthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)
SMILESCC1=[N+](C)C(C)(C)CN1.CC1=[N+](C)C(C)(C)CN1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-8-5-7(2,3)9(6)4/h1-4H,(H,9,10)(H,11,12);2*5H2,1-4H3
InChIKeyIQIMUOXRRGJDNG-UHFFFAOYSA-N
XLogP-0.73
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)?
The IUPAC name of phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium) (CID 68669102) is phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium).
What is the SMILES notation for phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)?
The canonical SMILES for phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium) is CC1=[N+](C)C(C)(C)CN1.CC1=[N+](C)C(C)(C)CN1.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)?
The InChIKey is IQIMUOXRRGJDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C7H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-8-5-7(2,3)9(6)4/h1-4H,(H,9,10)(H,11,12);2*5H2,1-4H3.
What are the key properties of phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)?
phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium) has a molecular weight of 418.54 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium) is sourced from PubChem (CID 68669102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).