2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine

C15H30N6O6 — CID 88505011

IUPAC2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine
SMILESOOCCCCNc1nc(NCCCCOO)nc(NCCCCOO)n1
InChIInChI=1S/C15H30N6O6/c22-25-10-4-1-7-16-13-19-14(17-8-2-5-11-26-23)21-15(20-13)18-9-3-6-12-27-24/h22-24H,1-12H2,(H3,16,17,18,19,20,21)
InChIKeyASUDDKVZVFOYJP-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.92
Rot. Bonds18

About 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 88505011) has the molecular formula C15H30N6O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID88505011
Molecular FormulaC15H30N6O6
Molecular Weight390.44 g/mol
Exact Mass390.22
IUPAC Name2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine
SMILESOOCCCCNc1nc(NCCCCOO)nc(NCCCCOO)n1
InChIInChI=1S/C15H30N6O6/c22-25-10-4-1-7-16-13-19-14(17-8-2-5-11-26-23)21-15(20-13)18-9-3-6-12-27-24/h22-24H,1-12H2,(H3,16,17,18,19,20,21)
InChIKeyASUDDKVZVFOYJP-UHFFFAOYSA-N
XLogP1.92
TPSA163.14 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500390.44
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine (CID 88505011) is 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine is OOCCCCNc1nc(NCCCCOO)nc(NCCCCOO)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ASUDDKVZVFOYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O6/c22-25-10-4-1-7-16-13-19-14(17-8-2-5-11-26-23)21-15(20-13)18-9-3-6-12-27-24/h22-24H,1-12H2,(H3,16,17,18,19,20,21).
What are the key properties of 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 390.44 g/mol, XLogP of 1.92, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(4-hydroperoxybutyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 88505011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).