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

C21H45N9 — CID 11247266

IUPAC2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine
SMILESNCCCCCCNc1nc(NCCCCCCN)nc(NCCCCCCN)n1
InChIInChI=1S/C21H45N9/c22-13-7-1-4-10-16-25-19-28-20(26-17-11-5-2-8-14-23)30-21(29-19)27-18-12-6-3-9-15-24/h1-18,22-24H2,(H3,25,26,27,28,29,30)
InChIKeyFJKZHVJAUAEIEX-UHFFFAOYSA-N
MW423.65 g/mol
LogP2.66
Rot. Bonds21

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

2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 11247266) has the molecular formula C21H45N9 and a molecular weight of 423.65 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID11247266
Molecular FormulaC21H45N9
Molecular Weight423.65 g/mol
Exact Mass423.38
IUPAC Name2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine
SMILESNCCCCCCNc1nc(NCCCCCCN)nc(NCCCCCCN)n1
InChIInChI=1S/C21H45N9/c22-13-7-1-4-10-16-25-19-28-20(26-17-11-5-2-8-14-23)30-21(29-19)27-18-12-6-3-9-15-24/h1-18,22-24H2,(H3,25,26,27,28,29,30)
InChIKeyFJKZHVJAUAEIEX-UHFFFAOYSA-N
XLogP2.66
TPSA152.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 52.66
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(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine (CID 11247266) is 2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine is NCCCCCCNc1nc(NCCCCCCN)nc(NCCCCCCN)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FJKZHVJAUAEIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N9/c22-13-7-1-4-10-16-25-19-28-20(26-17-11-5-2-8-14-23)30-21(29-19)27-18-12-6-3-9-15-24/h1-18,22-24H2,(H3,25,26,27,28,29,30).
What are the key properties of 2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 423.65 g/mol, XLogP of 2.66, 21 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(6-aminohexyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11247266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).