tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate

C30H33N3O6 — CID 54056276

IUPACtribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C30H33N3O6/c34-28(37-22-25-10-4-1-5-11-25)31-16-18-32(29(35)38-23-26-12-6-2-7-13-26)20-21-33(19-17-31)30(36)39-24-27-14-8-3-9-15-27/h1-15H,16-24H2
InChIKeyLWMGLWCICKWIHO-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.92
Rot. Bonds6

About tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate (PubChem CID 54056276) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
PubChem CID54056276
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Nametribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C30H33N3O6/c34-28(37-22-25-10-4-1-5-11-25)31-16-18-32(29(35)38-23-26-12-6-2-7-13-26)20-21-33(19-17-31)30(36)39-24-27-14-8-3-9-15-27/h1-15H,16-24H2
InChIKeyLWMGLWCICKWIHO-UHFFFAOYSA-N
XLogP4.92
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate?
The IUPAC name of tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate (CID 54056276) is tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate.
What is the SMILES notation for tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate?
The canonical SMILES for tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate?
The InChIKey is LWMGLWCICKWIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c34-28(37-22-25-10-4-1-5-11-25)31-16-18-32(29(35)38-23-26-12-6-2-7-13-26)20-21-33(19-17-31)30(36)39-24-27-14-8-3-9-15-27/h1-15H,16-24H2.
What are the key properties of tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate?
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate has a molecular weight of 531.61 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate is sourced from PubChem (CID 54056276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).