bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate

C68H126N16O4 — CID 14746234

IUPACbis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate
SMILESCCCCN(c1nc(NCCOC(=O)CCCCC(=O)OCCNc2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C68H126N16O4/c1-21-25-35-81(49-41-61(5,6)77-62(7,8)42-49)57-71-55(72-58(75-57)82(36-26-22-2)50-43-63(9,10)78-64(11,12)44-50)69-33-39-87-53(85)31-29-30-32-54(86)88-40-34-70-56-73-59(83(37-27-23-3)51-45-65(13,14)79-66(15,16)46-51)76-60(74-56)84(38-28-24-4)52-47-67(17,18)80-68(19,20)48-52/h49-52,77-80H,21-48H2,1-20H3,(H,69,71,72,75)(H,70,73,74,76)
InChIKeyPWPXDTJMNIAFLR-UHFFFAOYSA-N
MW1231.86 g/mol
LogP11.89
Rot. Bonds33

About bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate

bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate (PubChem CID 14746234) has the molecular formula C68H126N16O4 and a molecular weight of 1231.86 g/mol. Its IUPAC name is bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate
PubChem CID14746234
Molecular FormulaC68H126N16O4
Molecular Weight1231.86 g/mol
Exact Mass1231.01
IUPAC Namebis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate
SMILESCCCCN(c1nc(NCCOC(=O)CCCCC(=O)OCCNc2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C68H126N16O4/c1-21-25-35-81(49-41-61(5,6)77-62(7,8)42-49)57-71-55(72-58(75-57)82(36-26-22-2)50-43-63(9,10)78-64(11,12)44-50)69-33-39-87-53(85)31-29-30-32-54(86)88-40-34-70-56-73-59(83(37-27-23-3)51-45-65(13,14)79-66(15,16)46-51)76-60(74-56)84(38-28-24-4)52-47-67(17,18)80-68(19,20)48-52/h49-52,77-80H,21-48H2,1-20H3,(H,69,71,72,75)(H,70,73,74,76)
InChIKeyPWPXDTJMNIAFLR-UHFFFAOYSA-N
XLogP11.89
TPSA215.08 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.86
LogP ≤ 511.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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 bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate?
The IUPAC name of bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate (CID 14746234) is bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate.
What is the SMILES notation for bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate?
The canonical SMILES for bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate is CCCCN(c1nc(NCCOC(=O)CCCCC(=O)OCCNc2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate?
The InChIKey is PWPXDTJMNIAFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H126N16O4/c1-21-25-35-81(49-41-61(5,6)77-62(7,8)42-49)57-71-55(72-58(75-57)82(36-26-22-2)50-43-63(9,10)78-64(11,12)44-50)69-33-39-87-53(85)31-29-30-32-54(86)88-40-34-70-56-73-59(83(37-27-23-3)51-45-65(13,14)79-66(15,16)46-51)76-60(74-56)84(38-28-24-4)52-47-67(17,18)80-68(19,20)48-52/h49-52,77-80H,21-48H2,1-20H3,(H,69,71,72,75)(H,70,73,74,76).
What are the key properties of bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate?
bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate has a molecular weight of 1231.86 g/mol, XLogP of 11.89, 33 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[4,6-bis[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]ethyl] hexanedioate is sourced from PubChem (CID 14746234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).