benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)

C27H51N3O12 — CID 67180263

IUPACbenzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C9H6O6.3C6H15NO2/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;3*1-8-5-3-7-4-6-9-2/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*7H,3-6H2,1-2H3
InChIKeyJARYHIOFEOSXAH-UHFFFAOYSA-N
MW609.71 g/mol
LogP-6.70
Rot. Bonds21

About benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)

benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium) (PubChem CID 67180263) has the molecular formula C27H51N3O12 and a molecular weight of 609.71 g/mol. Its IUPAC name is benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium).

Molecular Properties

Compound Namebenzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)
PubChem CID67180263
Molecular FormulaC27H51N3O12
Molecular Weight609.71 g/mol
Exact Mass609.35
IUPAC Namebenzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C9H6O6.3C6H15NO2/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;3*1-8-5-3-7-4-6-9-2/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*7H,3-6H2,1-2H3
InChIKeyJARYHIOFEOSXAH-UHFFFAOYSA-N
XLogP-6.70
TPSA225.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 5-6.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2,3,4-tetracarboxylate;tetrakis(bis(2-methoxyethyl)azanium)
CID 67441557
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
CID 171478300
bis(2-methoxyethyl)azanium;2-hydroxyacetate
CID 87300456
sodium 2,3-dicarboxybenzoate
CID 166682302
2-methoxybenzoate;hydrochloride
CID 18793456
3-butylphthalate
CID 22401953
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)
CID 140529116
bis(3-butylphthalate);cobalt
CID 158616915
tetrapotassium;3-(2,3-dicarboxylatoanilino)phthalate
CID 160940580
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)
CID 67068173

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)?
The IUPAC name of benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium) (CID 67180263) is benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium).
What is the SMILES notation for benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)?
The canonical SMILES for benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium) is COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-].
What is the InChIKey of benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)?
The InChIKey is JARYHIOFEOSXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.3C6H15NO2/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;3*1-8-5-3-7-4-6-9-2/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*7H,3-6H2,1-2H3.
What are the key properties of benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium)?
benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium) has a molecular weight of 609.71 g/mol, XLogP of -6.70, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-tricarboxylate;tris(bis(2-methoxyethyl)azanium) is sourced from PubChem (CID 67180263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).