2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine

C72H141N3O3S3 — CID 139944398

IUPAC2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCCCSCCCOc1nc(OCCCSCCCCCCCCCCCCCCCCCCCC)nc(OCCCSCCCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C72H141N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-64-79-67-58-61-76-70-73-71(77-62-59-68-80-65-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75-72(74-70)78-63-60-69-81-66-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-69H2,1-3H3
InChIKeyPQLVLQKOCOIBOD-UHFFFAOYSA-N
MW1193.14 g/mol
LogP25.50
Rot. Bonds72

About 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine

2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine (PubChem CID 139944398) has the molecular formula C72H141N3O3S3 and a molecular weight of 1193.14 g/mol. Its IUPAC name is 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine
PubChem CID139944398
Molecular FormulaC72H141N3O3S3
Molecular Weight1193.14 g/mol
Exact Mass1192.01
IUPAC Name2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCCCSCCCOc1nc(OCCCSCCCCCCCCCCCCCCCCCCCC)nc(OCCCSCCCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C72H141N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-64-79-67-58-61-76-70-73-71(77-62-59-68-80-65-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75-72(74-70)78-63-60-69-81-66-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-69H2,1-3H3
InChIKeyPQLVLQKOCOIBOD-UHFFFAOYSA-N
XLogP25.50
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds72
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.14
LogP ≤ 525.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,6-dioctadecoxy-1,3,5-triazine
CID 14236381
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine (CID 139944398) is 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine is CCCCCCCCCCCCCCCCCCCCSCCCOc1nc(OCCCSCCCCCCCCCCCCCCCCCCCC)nc(OCCCSCCCCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine?
The InChIKey is PQLVLQKOCOIBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H141N3O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-64-79-67-58-61-76-70-73-71(77-62-59-68-80-65-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75-72(74-70)78-63-60-69-81-66-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-69H2,1-3H3.
What are the key properties of 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine?
2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine has a molecular weight of 1193.14 g/mol, XLogP of 25.50, 72 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine is sourced from PubChem (CID 139944398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).