benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)

C21H39N3O6 — CID 172756943

IUPACbenzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)
SMILESCCC(C)N.CCC(C)N.CCC(C)N.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.3C4H11N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3*1-3-4(2)5/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*4H,3,5H2,1-2H3
InChIKeyLDOZKRAWRYPOKZ-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.01
Rot. Bonds6

About benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)

benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine) (PubChem CID 172756943) has the molecular formula C21H39N3O6 and a molecular weight of 429.56 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine).

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)
PubChem CID172756943
Molecular FormulaC21H39N3O6
Molecular Weight429.56 g/mol
Exact Mass429.28
IUPAC Namebenzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)
SMILESCCC(C)N.CCC(C)N.CCC(C)N.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.3C4H11N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3*1-3-4(2)5/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*4H,3,5H2,1-2H3
InChIKeyLDOZKRAWRYPOKZ-UHFFFAOYSA-N
XLogP3.01
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine) (CID 172756943) is benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine).
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine) is CCC(C)N.CCC(C)N.CCC(C)N.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)?
The InChIKey is LDOZKRAWRYPOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.3C4H11N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;3*1-3-4(2)5/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*4H,3,5H2,1-2H3.
What are the key properties of benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine)?
benzene-1,3,5-tricarboxylic acid;tris(butan-2-amine) has a molecular weight of 429.56 g/mol, XLogP of 3.01, 6 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(butan-2-amine) is sourced from PubChem (CID 172756943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).