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

C15H33N9 — CID 14008523

IUPAC2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine
SMILESNCCCCNc1nc(NCCCCN)nc(NCCCCN)n1
InChIInChI=1S/C15H33N9/c16-7-1-4-10-19-13-22-14(20-11-5-2-8-17)24-15(23-13)21-12-6-3-9-18/h1-12,16-18H2,(H3,19,20,21,22,23,24)
InChIKeyDFGHQOGJILZLPD-UHFFFAOYSA-N
MW339.49 g/mol
LogP0.32
Rot. Bonds15

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

2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 14008523) has the molecular formula C15H33N9 and a molecular weight of 339.49 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID14008523
Molecular FormulaC15H33N9
Molecular Weight339.49 g/mol
Exact Mass339.29
IUPAC Name2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine
SMILESNCCCCNc1nc(NCCCCN)nc(NCCCCN)n1
InChIInChI=1S/C15H33N9/c16-7-1-4-10-19-13-22-14(20-11-5-2-8-17)24-15(23-13)21-12-6-3-9-18/h1-12,16-18H2,(H3,19,20,21,22,23,24)
InChIKeyDFGHQOGJILZLPD-UHFFFAOYSA-N
XLogP0.32
TPSA152.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.49
LogP ≤ 50.32
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 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine (CID 14008523) is 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine is NCCCCNc1nc(NCCCCN)nc(NCCCCN)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DFGHQOGJILZLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N9/c16-7-1-4-10-19-13-22-14(20-11-5-2-8-17)24-15(23-13)21-12-6-3-9-18/h1-12,16-18H2,(H3,19,20,21,22,23,24).
What are the key properties of 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 339.49 g/mol, XLogP of 0.32, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(4-aminobutyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 14008523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).