2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

C46H68N6O2 — CID 58771259

IUPAC2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3cccc(OCCCCCCCCCCCC)c3)n2)cc1
InChIInChI=1S/C46H68N6O2/c1-4-6-8-10-12-14-16-18-20-22-35-53-42-33-31-40(32-34-42)48-45-50-44(47-39-29-27-38(3)28-30-39)51-46(52-45)49-41-25-24-26-43(37-41)54-36-23-21-19-17-15-13-11-9-7-5-2/h24-34,37H,4-23,35-36H2,1-3H3,(H3,47,48,49,50,51,52)
InChIKeyFOUOBSIEPPMCMS-UHFFFAOYSA-N
MW737.09 g/mol
LogP14.01
Rot. Bonds30

About 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58771259) has the molecular formula C46H68N6O2 and a molecular weight of 737.09 g/mol. Its IUPAC name is 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58771259
Molecular FormulaC46H68N6O2
Molecular Weight737.09 g/mol
Exact Mass736.54
IUPAC Name2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3cccc(OCCCCCCCCCCCC)c3)n2)cc1
InChIInChI=1S/C46H68N6O2/c1-4-6-8-10-12-14-16-18-20-22-35-53-42-33-31-40(32-34-42)48-45-50-44(47-39-29-27-38(3)28-30-39)51-46(52-45)49-41-25-24-26-43(37-41)54-36-23-21-19-17-15-13-11-9-7-5-2/h24-34,37H,4-23,35-36H2,1-3H3,(H3,47,48,49,50,51,52)
InChIKeyFOUOBSIEPPMCMS-UHFFFAOYSA-N
XLogP14.01
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.09
LogP ≤ 514.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 58771259) is 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3cccc(OCCCCCCCCCCCC)c3)n2)cc1.
What is the InChIKey of 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FOUOBSIEPPMCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N6O2/c1-4-6-8-10-12-14-16-18-20-22-35-53-42-33-31-40(32-34-42)48-45-50-44(47-39-29-27-38(3)28-30-39)51-46(52-45)49-41-25-24-26-43(37-41)54-36-23-21-19-17-15-13-11-9-7-5-2/h24-34,37H,4-23,35-36H2,1-3H3,(H3,47,48,49,50,51,52).
What are the key properties of 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 737.09 g/mol, XLogP of 14.01, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-dodecoxyphenyl)-4-N-(4-dodecoxyphenyl)-6-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58771259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).