benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)

C33H63N3O6 — CID 171478300

IUPACbenzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C9H6O6.3C8H20N/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;3*1-5-9(6-2,7-3)8-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*5-8H2,1-4H3/q;3*+1/p-3
InChIKeyPOBUGCZWEFSEQT-UHFFFAOYSA-K
MW597.88 g/mol
LogP2.43
Rot. Bonds15

About benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)

benzene-1,2,3-tricarboxylate;tris(tetraethylazanium) (PubChem CID 171478300) has the molecular formula C33H63N3O6 and a molecular weight of 597.88 g/mol. Its IUPAC name is benzene-1,2,3-tricarboxylate;tris(tetraethylazanium).

Molecular Properties

Compound Namebenzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
PubChem CID171478300
Molecular FormulaC33H63N3O6
Molecular Weight597.88 g/mol
Exact Mass597.47
IUPAC Namebenzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C9H6O6.3C8H20N/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;3*1-5-9(6-2,7-3)8-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*5-8H2,1-4H3/q;3*+1/p-3
InChIKeyPOBUGCZWEFSEQT-UHFFFAOYSA-K
XLogP2.43
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.88
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
3-butylphthalate
CID 22401953
benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)
CID 67180263
bis(3-butylphthalate);cobalt
CID 158616915
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
tetrapotassium;3-(2,3-dicarboxylatoanilino)phthalate
CID 160940580
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)?
The IUPAC name of benzene-1,2,3-tricarboxylate;tris(tetraethylazanium) (CID 171478300) is benzene-1,2,3-tricarboxylate;tris(tetraethylazanium).
What is the SMILES notation for benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)?
The canonical SMILES for benzene-1,2,3-tricarboxylate;tris(tetraethylazanium) is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-].
What is the InChIKey of benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)?
The InChIKey is POBUGCZWEFSEQT-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H6O6.3C8H20N/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;3*1-5-9(6-2,7-3)8-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*5-8H2,1-4H3/q;3*+1/p-3.
What are the key properties of benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)?
benzene-1,2,3-tricarboxylate;tris(tetraethylazanium) has a molecular weight of 597.88 g/mol, XLogP of 2.43, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-tricarboxylate;tris(tetraethylazanium) is sourced from PubChem (CID 171478300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).