benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)

C30H33N9O6 — CID 173182752

IUPACbenzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)
SMILESCC[N+]1(C#N)C=CN=C1C.CC[N+]1(C#N)C=CN=C1C.CC[N+]1(C#N)C=CN=C1C.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C9H6O6.3C7H10N3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-3-10(6-8)5-4-9-7(10)2/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*4-5H,3H2,1-2H3/q;3*+1/p-3
InChIKeyZUOMEEBBWWCZDQ-UHFFFAOYSA-K
MW615.65 g/mol
LogP0.40
Rot. Bonds6

About benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)

benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile) (PubChem CID 173182752) has the molecular formula C30H33N9O6 and a molecular weight of 615.65 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile).

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)
PubChem CID173182752
Molecular FormulaC30H33N9O6
Molecular Weight615.65 g/mol
Exact Mass615.26
IUPAC Namebenzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)
SMILESCC[N+]1(C#N)C=CN=C1C.CC[N+]1(C#N)C=CN=C1C.CC[N+]1(C#N)C=CN=C1C.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C9H6O6.3C7H10N3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-3-10(6-8)5-4-9-7(10)2/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*4-5H,3H2,1-2H3/q;3*+1/p-3
InChIKeyZUOMEEBBWWCZDQ-UHFFFAOYSA-K
XLogP0.40
TPSA228.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzene;benzene-1,2,4-tricarboxylate
CID 19097982
benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)
CID 23160481
benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)
CID 22034840
benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)
CID 141054367
disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
CID 141107559
2-iodoterephthalate
CID 23436472
mercury(2+);bis(4-methylbenzoate)
CID 22604467
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
dipotassium;4-methylphthalate
CID 140576906
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
2-(4-nitrobenzoyl)terephthalate
CID 4534019

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)?
The IUPAC name of benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile) (CID 173182752) is benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile).
What is the SMILES notation for benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)?
The canonical SMILES for benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile) is CC[N+]1(C#N)C=CN=C1C.CC[N+]1(C#N)C=CN=C1C.CC[N+]1(C#N)C=CN=C1C.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1.
What is the InChIKey of benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)?
The InChIKey is ZUOMEEBBWWCZDQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H6O6.3C7H10N3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-3-10(6-8)5-4-9-7(10)2/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*4-5H,3H2,1-2H3/q;3*+1/p-3.
What are the key properties of benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)?
benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile) has a molecular weight of 615.65 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile) is sourced from PubChem (CID 173182752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).