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

C30H51N3O9 — CID 67992233

IUPACbenzene-1,3,5-tricarboxylic acid;tris(heptanamide)
SMILESCCCCCCC(N)=O.CCCCCCC(N)=O.CCCCCCC(N)=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.3C7H15NO/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/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-6H2,1H3,(H2,8,9)
InChIKeyZJWMHQWTERWWCI-UHFFFAOYSA-N
MW597.75 g/mol
LogP5.11
Rot. Bonds18

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

benzene-1,3,5-tricarboxylic acid;tris(heptanamide) (PubChem CID 67992233) has the molecular formula C30H51N3O9 and a molecular weight of 597.75 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;tris(heptanamide).

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;tris(heptanamide)
PubChem CID67992233
Molecular FormulaC30H51N3O9
Molecular Weight597.75 g/mol
Exact Mass597.36
IUPAC Namebenzene-1,3,5-tricarboxylic acid;tris(heptanamide)
SMILESCCCCCCC(N)=O.CCCCCCC(N)=O.CCCCCCC(N)=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.3C7H15NO/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/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-6H2,1H3,(H2,8,9)
InChIKeyZJWMHQWTERWWCI-UHFFFAOYSA-N
XLogP5.11
TPSA241.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 55.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3,5-tricarboxylic acid;tris(octanamide)
CID 67992226
benzene-1,3,5-tricarboxylic acid;tris(hexanamide)
CID 67992130
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
octadecanamide;hydrochloride
CID 87891779
butane;octanamide
CID 87511414
octadecanamide;zinc
CID 87169213
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(heptanamide)?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;tris(heptanamide) (CID 67992233) is benzene-1,3,5-tricarboxylic acid;tris(heptanamide).
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;tris(heptanamide)?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;tris(heptanamide) is CCCCCCC(N)=O.CCCCCCC(N)=O.CCCCCCC(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(heptanamide)?
The InChIKey is ZJWMHQWTERWWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.3C7H15NO/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/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-6H2,1H3,(H2,8,9).
What are the key properties of benzene-1,3,5-tricarboxylic acid;tris(heptanamide)?
benzene-1,3,5-tricarboxylic acid;tris(heptanamide) has a molecular weight of 597.75 g/mol, XLogP of 5.11, 18 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(heptanamide) is sourced from PubChem (CID 67992233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).