bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate

C18H26N4O4 — CID 160913395

IUPACbis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate
SMILESCC[NH+]1C=NCC1.CC[NH+]1C=NCC1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C5H10N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-7-4-3-6-5-7/h1-4H,(H,9,10)(H,11,12);2*5H,2-4H2,1H3
InChIKeySRBYRDFCXMFRHK-UHFFFAOYSA-N
MW362.43 g/mol
LogP-3.72
Rot. Bonds4

About bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate

bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate (PubChem CID 160913395) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate.

Molecular Properties

Compound Namebis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate
PubChem CID160913395
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Namebis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate
SMILESCC[NH+]1C=NCC1.CC[NH+]1C=NCC1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C5H10N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-7-4-3-6-5-7/h1-4H,(H,9,10)(H,11,12);2*5H,2-4H2,1H3
InChIKeySRBYRDFCXMFRHK-UHFFFAOYSA-N
XLogP-3.72
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 5-3.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Diethylenetriamine dihdrophthalate
CID 74765934
2-Carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium
CID 11033658
Di(1,5,7-triazabicyclo[4.4.0]dec-5-ene).Phthalatetrihydrate
CID 139146503
Diisopropyl ammonium phthalate
CID 164186044
Hydron;phthalate;triethylazanium
CID 20063090
Bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate
CID 21185425
Phthalate;bis(tripropylazanium)
CID 21902902
Phthalate;bis(triethylazanium)
CID 21902940
Phthalate;bis(tributylazanium)
CID 21903000
Phthalate;bis(trimethylazanium)
CID 21903312
Bis(diethylazanium);phthalate
CID 21903357
Phthalate;bis(piperazin-1-ium)
CID 21903447

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate?
The IUPAC name of bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate (CID 160913395) is bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate.
What is the SMILES notation for bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate?
The canonical SMILES for bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate is CC[NH+]1C=NCC1.CC[NH+]1C=NCC1.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate?
The InChIKey is SRBYRDFCXMFRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C5H10N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-7-4-3-6-5-7/h1-4H,(H,9,10)(H,11,12);2*5H,2-4H2,1H3.
What are the key properties of bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate?
bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate has a molecular weight of 362.43 g/mol, XLogP of -3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-4,5-dihydro-1H-imidazol-1-ium);phthalate is sourced from PubChem (CID 160913395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).