octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate

C79H127N5O6 — CID 58150958

IUPACoctadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc3)nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc3)n2)cc1
InChIInChI=1S/C79H127N5O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64-88-75(85)69-54-52-68(53-55-69)67-74-82-78(80-72-60-56-70(57-61-72)76(86)89-65-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)84-79(83-74)81-73-62-58-71(59-63-73)77(87)90-66-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-63H,4-51,64-67H2,1-3H3,(H2,80,81,82,83,84)
InChIKeyWCRRITLYVXTHNX-UHFFFAOYSA-N
MW1242.91 g/mol
LogP24.20
Rot. Bonds60

About octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate

octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 58150958) has the molecular formula C79H127N5O6 and a molecular weight of 1242.91 g/mol. Its IUPAC name is octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Nameoctadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
PubChem CID58150958
Molecular FormulaC79H127N5O6
Molecular Weight1242.91 g/mol
Exact Mass1241.98
IUPAC Nameoctadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc3)nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc3)n2)cc1
InChIInChI=1S/C79H127N5O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64-88-75(85)69-54-52-68(53-55-69)67-74-82-78(80-72-60-56-70(57-61-72)76(86)89-65-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)84-79(83-74)81-73-62-58-71(59-63-73)77(87)90-66-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-63H,4-51,64-67H2,1-3H3,(H2,80,81,82,83,84)
InChIKeyWCRRITLYVXTHNX-UHFFFAOYSA-N
XLogP24.20
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds60
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.91
LogP ≤ 524.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-ethylhexyl 4-[[4-(4-acetylanilino)-6-(4-heptan-3-yloxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;molecular hydrogen;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 159921157
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
icosyl 4-methoxybenzoate
CID 71438594
tetradecyl 4-aminobenzoate
CID 66970570
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?
The IUPAC name of octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate (CID 58150958) is octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate.
What is the SMILES notation for octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?
The canonical SMILES for octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc3)nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCCCCCC)cc3)n2)cc1.
What is the InChIKey of octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?
The InChIKey is WCRRITLYVXTHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H127N5O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64-88-75(85)69-54-52-68(53-55-69)67-74-82-78(80-72-60-56-70(57-61-72)76(86)89-65-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)84-79(83-74)81-73-62-58-71(59-63-73)77(87)90-66-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-63H,4-51,64-67H2,1-3H3,(H2,80,81,82,83,84).
What are the key properties of octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate?
octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 1242.91 g/mol, XLogP of 24.20, 60 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 58150958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).