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

C42H84N6O3 — CID 58771262

IUPAC2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCC)nc(NCCCOCCCCCCCCCC)n1
InChIInChI=1S/C42H84N6O3/c1-4-7-10-13-16-19-22-25-34-49-37-28-31-43-40-46-41(44-32-29-38-50-35-26-23-20-17-14-11-8-5-2)48-42(47-40)45-33-30-39-51-36-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3,(H3,43,44,45,46,47,48)
InChIKeyCSSDTSOSKAMMSV-UHFFFAOYSA-N
MW721.17 g/mol
LogP11.75
Rot. Bonds42

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

2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58771262) has the molecular formula C42H84N6O3 and a molecular weight of 721.17 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58771262
Molecular FormulaC42H84N6O3
Molecular Weight721.17 g/mol
Exact Mass720.66
IUPAC Name2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCC)nc(NCCCOCCCCCCCCCC)n1
InChIInChI=1S/C42H84N6O3/c1-4-7-10-13-16-19-22-25-34-49-37-28-31-43-40-46-41(44-32-29-38-50-35-26-23-20-17-14-11-8-5-2)48-42(47-40)45-33-30-39-51-36-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3,(H3,43,44,45,46,47,48)
InChIKeyCSSDTSOSKAMMSV-UHFFFAOYSA-N
XLogP11.75
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.17
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841538
2-N,4-N,6-N-tris[3-[2-[2-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)ethoxy]ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841542
N~2~,N~4~-diethyl-6-(hexadecyloxy)-1,3,5-triazine-2,4-diamine
CID 3103369
2-N,4-N,6-N-tris(3-octadecoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58771258
2-N,4-N,6-N-tris(3-tetradecoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58771269
2-N,4-N,6-N-tris(3-hexadecoxypropyl)-1,3,5-triazine-2,4,6-triamine
CID 58771272
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533
Dodecyl 2-[[4-[(2-dodecoxy-2-oxoethyl)amino]-6-(3-dodecoxypropylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 58841534
4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine
CID 58841535
2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841536
2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841539
4-N,6-N-bis[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N-[3-[2-[2-(2-hexyldecoxy)ethoxy]ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841540

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine (CID 58771262) is 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCC)nc(NCCCOCCCCCCCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CSSDTSOSKAMMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N6O3/c1-4-7-10-13-16-19-22-25-34-49-37-28-31-43-40-46-41(44-32-29-38-50-35-26-23-20-17-14-11-8-5-2)48-42(47-40)45-33-30-39-51-36-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3,(H3,43,44,45,46,47,48).
What are the key properties of 2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(3-decoxypropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 721.17 g/mol, XLogP of 11.75, 42 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-decoxypropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58771262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).