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

C21H21N3O6 — CID 141107559

IUPACbenzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
SMILESC1=C[NH2+]C=C1.C1=C[NH2+]C=C1.C1=C[NH2+]C=C1.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C9H6O6.3C4H5N/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-2-4-5-3-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*1-5H
InChIKeyFNLKOLZCEWEQTL-UHFFFAOYSA-N
MW411.41 g/mol
LogP-4.45
Rot. Bonds3

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

benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium) (PubChem CID 141107559) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium).

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
PubChem CID141107559
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namebenzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
SMILESC1=C[NH2+]C=C1.C1=C[NH2+]C=C1.C1=C[NH2+]C=C1.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C9H6O6.3C4H5N/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-2-4-5-3-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*1-5H
InChIKeyFNLKOLZCEWEQTL-UHFFFAOYSA-N
XLogP-4.45
TPSA170.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 5-4.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzene;benzene-1,2,4-tricarboxylate
CID 19097982
benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)
CID 22034840
disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
2-iodoterephthalate
CID 23436472
hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide
CID 154703048
dipotassium;4-(4-fluorobenzoyl)benzene-1,3-dicarboxylate
CID 101195591
4-(2,4-dicarboxylatophenyl)benzene-1,3-dicarboxylate;formaldehyde;tetrakis(rubidium(1+))
CID 90474756
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
2-(4-nitrobenzoyl)terephthalate
CID 4534019
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
sodium 2,4,5-tricarboxybenzoate
CID 100958061

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)?
The IUPAC name of benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium) (CID 141107559) is benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium).
What is the SMILES notation for benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)?
The canonical SMILES for benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium) is C1=C[NH2+]C=C1.C1=C[NH2+]C=C1.C1=C[NH2+]C=C1.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1.
What is the InChIKey of benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)?
The InChIKey is FNLKOLZCEWEQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.3C4H5N/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-2-4-5-3-1/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*1-5H.
What are the key properties of benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)?
benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium) has a molecular weight of 411.41 g/mol, XLogP of -4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium) is sourced from PubChem (CID 141107559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).