bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate

C20H26N4O4 — CID 134716455

IUPACbis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate
SMILESCCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C6H10N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-6-7-4-5-8(6)2/h1-4H,(H,9,10)(H,11,12);2*4-5H,3H2,1-2H3
InChIKeyYBWYOLPHQDFBFJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP-0.78
Rot. Bonds4

About bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate

bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate (PubChem CID 134716455) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate.

Molecular Properties

Compound Namebis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate
PubChem CID134716455
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Namebis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate
SMILESCCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C6H10N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-6-7-4-5-8(6)2/h1-4H,(H,9,10)(H,11,12);2*4-5H,3H2,1-2H3
InChIKeyYBWYOLPHQDFBFJ-UHFFFAOYSA-N
XLogP-0.78
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nickel(2+), hexakis(1H-imidazole-kappaN3)-, (OC-6-11)-, 1,2-benzenedicarboxylate (1:1)
CID 73557113
Phthalate imidazolium
CID 67313532
3-methyl-1H-imidazol-3-ium benzoate
CID 67541590
Imidazolium benzoate
CID 69734272
Bisimidazolium terephthalate
CID 139073188
methyl 4-[(E)-3-(imidazol-2-yl)prop-1-en-1-yl]-2-(4-fluorophenyl)benzoate
CID 18399528
methyl 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 53855027
methyl 2-(2,4-difluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 70209238
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 70210594
2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 70210596
methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate
CID 70300722
3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid
CID 70304906

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate?
The IUPAC name of bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate (CID 134716455) is bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate.
What is the SMILES notation for bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate?
The canonical SMILES for bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate is CCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate?
The InChIKey is YBWYOLPHQDFBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C6H10N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-6-7-4-5-8(6)2/h1-4H,(H,9,10)(H,11,12);2*4-5H,3H2,1-2H3.
What are the key properties of bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate?
bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate has a molecular weight of 386.45 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-methyl-1H-imidazol-3-ium);phthalate is sourced from PubChem (CID 134716455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).