benzene-1,3,5-tricarboxylic acid;tris(octanamide)

C33H57N3O9 — CID 67992226

IUPACbenzene-1,3,5-tricarboxylic acid;tris(octanamide)
SMILESCCCCCCCC(N)=O.CCCCCCCC(N)=O.CCCCCCCC(N)=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.3C8H17NO/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3*1-2-3-4-5-6-7-8(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-7H2,1H3,(H2,9,10)
InChIKeyLMKFRJSAVSECQP-UHFFFAOYSA-N
MW639.83 g/mol
LogP6.28
Rot. Bonds21

About benzene-1,3,5-tricarboxylic acid;tris(octanamide)

benzene-1,3,5-tricarboxylic acid;tris(octanamide) (PubChem CID 67992226) has the molecular formula C33H57N3O9 and a molecular weight of 639.83 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;tris(octanamide).

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;tris(octanamide)
PubChem CID67992226
Molecular FormulaC33H57N3O9
Molecular Weight639.83 g/mol
Exact Mass639.41
IUPAC Namebenzene-1,3,5-tricarboxylic acid;tris(octanamide)
SMILESCCCCCCCC(N)=O.CCCCCCCC(N)=O.CCCCCCCC(N)=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.3C8H17NO/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3*1-2-3-4-5-6-7-8(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-7H2,1H3,(H2,9,10)
InChIKeyLMKFRJSAVSECQP-UHFFFAOYSA-N
XLogP6.28
TPSA241.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 56.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzene-1,3,5-tricarboxylic acid;tris(octanamide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene-1,3,5-tricarboxylic acid;tris(heptanamide)
CID 67992233
benzene-1,3,5-tricarboxylic acid;tris(hexanamide)
CID 67992130
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
octadecanamide;hydrochloride
CID 87891779
octadecanamide;zinc
CID 87169213
butane;octanamide
CID 87511414
benzene-1,4-dicarboxamide;undecanamide
CID 175165478
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
dodecanamide;hexanoic acid
CID 19807771
dodecanamide;dodecanoic acid
CID 23079031

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;tris(octanamide)?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;tris(octanamide) (CID 67992226) is benzene-1,3,5-tricarboxylic acid;tris(octanamide).
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;tris(octanamide)?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;tris(octanamide) is CCCCCCCC(N)=O.CCCCCCCC(N)=O.CCCCCCCC(N)=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;tris(octanamide)?
The InChIKey is LMKFRJSAVSECQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.3C8H17NO/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3*1-2-3-4-5-6-7-8(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-7H2,1H3,(H2,9,10).
What are the key properties of benzene-1,3,5-tricarboxylic acid;tris(octanamide)?
benzene-1,3,5-tricarboxylic acid;tris(octanamide) has a molecular weight of 639.83 g/mol, XLogP of 6.28, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;tris(octanamide) is sourced from PubChem (CID 67992226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).