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

C22H30N4O4 — CID 15500372

IUPACbis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate
SMILESCCn1cc[n+](C)c1C.CCn1cc[n+](C)c1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H13N2/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*5-6H,4H2,1-3H3/q;2*+1/p-2
InChIKeyNWKRUPURUPKBFA-UHFFFAOYSA-L
MW414.51 g/mol
LogP-0.30
Rot. Bonds4

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

bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate (PubChem CID 15500372) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate.

Molecular Properties

Compound Namebis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate
PubChem CID15500372
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namebis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate
SMILESCCn1cc[n+](C)c1C.CCn1cc[n+](C)c1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H13N2/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*5-6H,4H2,1-3H3/q;2*+1/p-2
InChIKeyNWKRUPURUPKBFA-UHFFFAOYSA-L
XLogP-0.30
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
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 bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate?
The IUPAC name of bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate (CID 15500372) is bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate.
What is the SMILES notation for bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate?
The canonical SMILES for bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate is CCn1cc[n+](C)c1C.CCn1cc[n+](C)c1C.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate?
The InChIKey is NWKRUPURUPKBFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4.2C7H13N2/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*5-6H,4H2,1-3H3/q;2*+1/p-2.
What are the key properties of bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate?
bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate has a molecular weight of 414.51 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-2,3-dimethylimidazol-3-ium);phthalate is sourced from PubChem (CID 15500372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).