6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine

C56H100N14O4 — CID 54369292

IUPAC6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCON1C(C)(C)CC(CCCCNc2nc(N=C=O)nc(NCCCCCCNc3nc(N=C=O)nc(NCCCCC4CC(C)(C)N(OCCCCCCCC)C(C)(C)C4)n3)n2)CC1(C)C
InChIInChI=1S/C56H100N14O4/c1-11-13-15-17-21-29-37-73-69-53(3,4)39-45(40-54(69,5)6)31-23-27-35-59-49-63-47(65-51(67-49)61-43-71)57-33-25-19-20-26-34-58-48-64-50(68-52(66-48)62-44-72)60-36-28-24-32-46-41-55(7,8)70(56(9,10)42-46)74-38-30-22-18-16-14-12-2/h45-46H,11-42H2,1-10H3,(H2,57,59,63,65,67)(H2,58,60,64,66,68)
InChIKeyURZZEBKFSIOZIV-UHFFFAOYSA-N
MW1033.51 g/mol
LogP13.36
Rot. Bonds39

About 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine

6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (PubChem CID 54369292) has the molecular formula C56H100N14O4 and a molecular weight of 1033.51 g/mol. Its IUPAC name is 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
PubChem CID54369292
Molecular FormulaC56H100N14O4
Molecular Weight1033.51 g/mol
Exact Mass1032.81
IUPAC Name6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCON1C(C)(C)CC(CCCCNc2nc(N=C=O)nc(NCCCCCCNc3nc(N=C=O)nc(NCCCCC4CC(C)(C)N(OCCCCCCCC)C(C)(C)C4)n3)n2)CC1(C)C
InChIInChI=1S/C56H100N14O4/c1-11-13-15-17-21-29-37-73-69-53(3,4)39-45(40-54(69,5)6)31-23-27-35-59-49-63-47(65-51(67-49)61-43-71)57-33-25-19-20-26-34-58-48-64-50(68-52(66-48)62-44-72)60-36-28-24-32-46-41-55(7,8)70(56(9,10)42-46)74-38-30-22-18-16-14-12-2/h45-46H,11-42H2,1-10H3,(H2,57,59,63,65,67)(H2,58,60,64,66,68)
InChIKeyURZZEBKFSIOZIV-UHFFFAOYSA-N
XLogP13.36
TPSA209.26 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.51
LogP ≤ 513.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (CID 54369292) is 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCON1C(C)(C)CC(CCCCNc2nc(N=C=O)nc(NCCCCCCNc3nc(N=C=O)nc(NCCCCC4CC(C)(C)N(OCCCCCCCC)C(C)(C)C4)n3)n2)CC1(C)C.
What is the InChIKey of 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is URZZEBKFSIOZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100N14O4/c1-11-13-15-17-21-29-37-73-69-53(3,4)39-45(40-54(69,5)6)31-23-27-35-59-49-63-47(65-51(67-49)61-43-71)57-33-25-19-20-26-34-58-48-64-50(68-52(66-48)62-44-72)60-36-28-24-32-46-41-55(7,8)70(56(9,10)42-46)74-38-30-22-18-16-14-12-2/h45-46H,11-42H2,1-10H3,(H2,57,59,63,65,67)(H2,58,60,64,66,68).
What are the key properties of 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1033.51 g/mol, XLogP of 13.36, 39 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-4-N-[6-[[4-isocyanato-6-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 54369292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).