acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine

C21H42N6O6 — CID 160765128

IUPACacetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine
SMILESCC=O.CC=O.CC=O.CC=O.CCCCC=O.CCCCC=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/2C5H10O.C3H6N6.4C2H4O/c2*1-2-3-4-5-6;4-1-7-2(5)9-3(6)8-1;4*1-2-3/h2*5H,2-4H2,1H3;(H6,4,5,6,7,8,9);4*2H,1H3
InChIKeyRYOUYLIEVAJYAY-UHFFFAOYSA-N
MW474.60 g/mol
LogP2.19
Rot. Bonds6

About acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine

acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine (PubChem CID 160765128) has the molecular formula C21H42N6O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Nameacetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine
PubChem CID160765128
Molecular FormulaC21H42N6O6
Molecular Weight474.60 g/mol
Exact Mass474.32
IUPAC Nameacetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine
SMILESCC=O.CC=O.CC=O.CC=O.CCCCC=O.CCCCC=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/2C5H10O.C3H6N6.4C2H4O/c2*1-2-3-4-5-6;4-1-7-2(5)9-3(6)8-1;4*1-2-3/h2*5H,2-4H2,1H3;(H6,4,5,6,7,8,9);4*2H,1H3
InChIKeyRYOUYLIEVAJYAY-UHFFFAOYSA-N
XLogP2.19
TPSA219.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Pentanedial;1,3,5-triazine-2,4,6-triamine
CID 87553436
Acetaldehyde;1,3,5-triazine-2,4,6-triamine
CID 157760702
Butanal;1,3,5-triazine-2,4,6-triamine
CID 158433749
Butanal;1,3,5-triazine-2,4,6-triamine
CID 159216238
Propanal;1,3,5-triazine-2,4,6-triamine
CID 159401069
Pentanal;1,3,5-triazine-2,4,6-triamine
CID 160626555
Oxaldehyde;pentanedial;1,3,5-triazine-2,4,6-triamine
CID 172729988
4-Methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine
CID 175295242

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine?
The IUPAC name of acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine (CID 160765128) is acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine is CC=O.CC=O.CC=O.CC=O.CCCCC=O.CCCCC=O.Nc1nc(N)nc(N)n1.
What is the InChIKey of acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine?
The InChIKey is RYOUYLIEVAJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O.C3H6N6.4C2H4O/c2*1-2-3-4-5-6;4-1-7-2(5)9-3(6)8-1;4*1-2-3/h2*5H,2-4H2,1H3;(H6,4,5,6,7,8,9);4*2H,1H3.
What are the key properties of acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine?
acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine has a molecular weight of 474.60 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 160765128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).