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

C27H45N3O9 — CID 67992130

IUPACbenzene-1,3,5-tricarboxylic acid;tris(hexanamide)
SMILESCCCCCC(N)=O.CCCCCC(N)=O.CCCCCC(N)=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.3C6H13NO/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/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-5H2,1H3,(H2,7,8)
InChIKeyPXISQCUZJPEFKL-UHFFFAOYSA-N
MW555.67 g/mol
LogP3.94
Rot. Bonds15

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

benzene-1,3,5-tricarboxylic acid;tris(hexanamide) (PubChem CID 67992130) has the molecular formula C27H45N3O9 and a molecular weight of 555.67 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;tris(hexanamide).

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;tris(hexanamide)
PubChem CID67992130
Molecular FormulaC27H45N3O9
Molecular Weight555.67 g/mol
Exact Mass555.32
IUPAC Namebenzene-1,3,5-tricarboxylic acid;tris(hexanamide)
SMILESCCCCCC(N)=O.CCCCCC(N)=O.CCCCCC(N)=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.3C6H13NO/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/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-5H2,1H3,(H2,7,8)
InChIKeyPXISQCUZJPEFKL-UHFFFAOYSA-N
XLogP3.94
TPSA241.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 53.94
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(heptanamide)
CID 67992233
benzene-1,3,5-tricarboxylic acid;tris(octanamide)
CID 67992226
CID 87899207
CID 87899207
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
hexanamide;phthalic acid
CID 159778698
benzene-1,4-dicarboxamide;undecanamide
CID 175165478
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
octadecanamide;zinc
CID 87169213
potassium;hexanamide;hydride
CID 173117462
octadecanamide;hydrochloride
CID 87891779

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;tris(hexanamide)?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;tris(hexanamide) (CID 67992130) is benzene-1,3,5-tricarboxylic acid;tris(hexanamide).
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;tris(hexanamide)?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;tris(hexanamide) is CCCCCC(N)=O.CCCCCC(N)=O.CCCCCC(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(hexanamide)?
The InChIKey is PXISQCUZJPEFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.3C6H13NO/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/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*2-5H2,1H3,(H2,7,8).
What are the key properties of benzene-1,3,5-tricarboxylic acid;tris(hexanamide)?
benzene-1,3,5-tricarboxylic acid;tris(hexanamide) has a molecular weight of 555.67 g/mol, XLogP of 3.94, 15 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(hexanamide) is sourced from PubChem (CID 67992130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).