tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine

C21H42N6O6 — CID 66679308

IUPACtris(hexanoic acid);1,3,5-triazine-2,4,6-triamine
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/3C6H12O2.C3H6N6/c3*1-2-3-4-5-6(7)8;4-1-7-2(5)9-3(6)8-1/h3*2-5H2,1H3,(H,7,8);(H6,4,5,6,7,8,9)
InChIKeyJEFXHBPXNFBKIL-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.57
Rot. Bonds12

About tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine

tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine (PubChem CID 66679308) has the molecular formula C21H42N6O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Nametris(hexanoic acid);1,3,5-triazine-2,4,6-triamine
PubChem CID66679308
Molecular FormulaC21H42N6O6
Molecular Weight474.60 g/mol
Exact Mass474.32
IUPAC Nametris(hexanoic acid);1,3,5-triazine-2,4,6-triamine
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/3C6H12O2.C3H6N6/c3*1-2-3-4-5-6(7)8;4-1-7-2(5)9-3(6)8-1/h3*2-5H2,1H3,(H,7,8);(H6,4,5,6,7,8,9)
InChIKeyJEFXHBPXNFBKIL-UHFFFAOYSA-N
XLogP3.57
TPSA228.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine?
The IUPAC name of tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine (CID 66679308) is tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine is CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.Nc1nc(N)nc(N)n1.
What is the InChIKey of tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine?
The InChIKey is JEFXHBPXNFBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H12O2.C3H6N6/c3*1-2-3-4-5-6(7)8;4-1-7-2(5)9-3(6)8-1/h3*2-5H2,1H3,(H,7,8);(H6,4,5,6,7,8,9).
What are the key properties of tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine?
tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine has a molecular weight of 474.60 g/mol, XLogP of 3.57, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 66679308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).