[3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C82H110N12O8 — CID 91314086

IUPAC[3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(=O)Cc1cccc(Nc2nc(Nc3cccc(OC(C)=O)c3)nc(Nc3cccc(OC(C)=O)c3)n2)c1.CCCCCCCCCCCOc1cccc(Nc2nc(Nc3cccc(OCCCCCCCCCCC)c3)nc(Nc3cccc(OCCCCCCCCCCC)c3)n2)c1
InChIInChI=1S/C54H84N6O3.C28H26N6O5/c1-4-7-10-13-16-19-22-25-28-40-61-49-37-31-34-46(43-49)55-52-58-53(56-47-35-32-38-50(44-47)62-41-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-36-33-39-51(45-48)63-42-30-27-24-21-18-15-12-9-6-3;1-17(35)13-20-7-4-8-21(14-20)29-26-32-27(30-22-9-5-11-24(15-22)38-18(2)36)34-28(33-26)31-23-10-6-12-25(16-23)39-19(3)37/h31-39,43-45H,4-30,40-42H2,1-3H3,(H3,55,56,57,58,59,60);4-12,14-16H,13H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyZOZFZBSKVMICEJ-UHFFFAOYSA-N
MW1391.86 g/mol
LogP21.92
Rot. Bonds49

About [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine

[3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91314086) has the molecular formula C82H110N12O8 and a molecular weight of 1391.86 g/mol. Its IUPAC name is [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name[3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID91314086
Molecular FormulaC82H110N12O8
Molecular Weight1391.86 g/mol
Exact Mass1390.86
IUPAC Name[3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(=O)Cc1cccc(Nc2nc(Nc3cccc(OC(C)=O)c3)nc(Nc3cccc(OC(C)=O)c3)n2)c1.CCCCCCCCCCCOc1cccc(Nc2nc(Nc3cccc(OCCCCCCCCCCC)c3)nc(Nc3cccc(OCCCCCCCCCCC)c3)n2)c1
InChIInChI=1S/C54H84N6O3.C28H26N6O5/c1-4-7-10-13-16-19-22-25-28-40-61-49-37-31-34-46(43-49)55-52-58-53(56-47-35-32-38-50(44-47)62-41-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-36-33-39-51(45-48)63-42-30-27-24-21-18-15-12-9-6-3;1-17(35)13-20-7-4-8-21(14-20)29-26-32-27(30-22-9-5-11-24(15-22)38-18(2)36)34-28(33-26)31-23-10-6-12-25(16-23)39-19(3)37/h31-39,43-45H,4-30,40-42H2,1-3H3,(H3,55,56,57,58,59,60);4-12,14-16H,13H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyZOZFZBSKVMICEJ-UHFFFAOYSA-N
XLogP21.92
TPSA246.88 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001391.86
LogP ≤ 521.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 91314086) is [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CC(=O)Cc1cccc(Nc2nc(Nc3cccc(OC(C)=O)c3)nc(Nc3cccc(OC(C)=O)c3)n2)c1.CCCCCCCCCCCOc1cccc(Nc2nc(Nc3cccc(OCCCCCCCCCCC)c3)nc(Nc3cccc(OCCCCCCCCCCC)c3)n2)c1.
What is the InChIKey of [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZOZFZBSKVMICEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N6O3.C28H26N6O5/c1-4-7-10-13-16-19-22-25-28-40-61-49-37-31-34-46(43-49)55-52-58-53(56-47-35-32-38-50(44-47)62-41-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-36-33-39-51(45-48)63-42-30-27-24-21-18-15-12-9-6-3;1-17(35)13-20-7-4-8-21(14-20)29-26-32-27(30-22-9-5-11-24(15-22)38-18(2)36)34-28(33-26)31-23-10-6-12-25(16-23)39-19(3)37/h31-39,43-45H,4-30,40-42H2,1-3H3,(H3,55,56,57,58,59,60);4-12,14-16H,13H2,1-3H3,(H3,29,30,31,32,33,34).
What are the key properties of [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
[3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1391.86 g/mol, XLogP of 21.92, 49 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(3-acetyloxyanilino)-6-[3-(2-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl] acetate;2-N,4-N,6-N-tris(3-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91314086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).