benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)

C18H18N6O6 — CID 22034840

IUPACbenzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)
SMILESC1=C[NH2+]C=N1.C1=C[NH2+]C=N1.C1=C[NH2+]C=N1.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C9H6O6.3C3H4N2/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-2-5-3-4-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*1-3H,(H,4,5)
InChIKeyPUSLJRKCRDABOH-UHFFFAOYSA-N
MW414.38 g/mol
LogP-6.03
Rot. Bonds3

About benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)

benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium) (PubChem CID 22034840) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium).

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)
PubChem CID22034840
Molecular FormulaC18H18N6O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Namebenzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)
SMILESC1=C[NH2+]C=N1.C1=C[NH2+]C=N1.C1=C[NH2+]C=N1.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C9H6O6.3C3H4N2/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-2-5-3-4-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*1-3H,(H,4,5)
InChIKeyPUSLJRKCRDABOH-UHFFFAOYSA-N
XLogP-6.03
TPSA207.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 5-6.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
CID 141107559
benzene;benzene-1,2,4-tricarboxylate
CID 19097982
disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
2-iodoterephthalate
CID 23436472
dipotassium;4-(4-fluorobenzoyl)benzene-1,3-dicarboxylate
CID 101195591
4-(2,4-dicarboxylatophenyl)benzene-1,3-dicarboxylate;formaldehyde;tetrakis(rubidium(1+))
CID 90474756
2-(4-nitrobenzoyl)terephthalate
CID 4534019
benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)
CID 173182752
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide
CID 154703048
4-fluorophthalate
CID 36688510

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)?
The IUPAC name of benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium) (CID 22034840) is benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium).
What is the SMILES notation for benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)?
The canonical SMILES for benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium) is C1=C[NH2+]C=N1.C1=C[NH2+]C=N1.C1=C[NH2+]C=N1.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1.
What is the InChIKey of benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)?
The InChIKey is PUSLJRKCRDABOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.3C3H4N2/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-2-5-3-4-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*1-3H,(H,4,5).
What are the key properties of benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)?
benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium) has a molecular weight of 414.38 g/mol, XLogP of -6.03, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium) is sourced from PubChem (CID 22034840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).