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

C66H132N6O3 — CID 58771258

IUPAC2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCCCCCCCCCC)nc(NCCCOCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C66H132N6O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58-73-61-52-55-67-64-70-65(68-56-53-62-74-59-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72-66(71-64)69-57-54-63-75-60-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-63H2,1-3H3,(H3,67,68,69,70,71,72)
InChIKeyPEZNSXICGSRVOS-UHFFFAOYSA-N
MW1057.82 g/mol
LogP21.11
Rot. Bonds66

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

2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58771258) has the molecular formula C66H132N6O3 and a molecular weight of 1057.82 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58771258
Molecular FormulaC66H132N6O3
Molecular Weight1057.82 g/mol
Exact Mass1057.04
IUPAC Name2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCCCCCCCCCC)nc(NCCCOCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C66H132N6O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58-73-61-52-55-67-64-70-65(68-56-53-62-74-59-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72-66(71-64)69-57-54-63-75-60-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-63H2,1-3H3,(H3,67,68,69,70,71,72)
InChIKeyPEZNSXICGSRVOS-UHFFFAOYSA-N
XLogP21.11
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds66
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.82
LogP ≤ 521.11
H-Bond Donors ≤ 53
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(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine (CID 58771258) is 2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCCCCCCCCCC)nc(NCCCOCCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PEZNSXICGSRVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H132N6O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58-73-61-52-55-67-64-70-65(68-56-53-62-74-59-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72-66(71-64)69-57-54-63-75-60-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-63H2,1-3H3,(H3,67,68,69,70,71,72).
What are the key properties of 2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1057.82 g/mol, XLogP of 21.11, 66 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58771258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).