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

C56H100N14O4 — CID 19090214

IUPAC6-isocyanato-4-N-[6-[[4-isocyanato-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(N=C=O)nc(NCCCCCCNc3nc(N=C=O)nc(NC(CCC)C4CC(C)(C)N(OCCCCCCCC)C(C)(C)C4)n3)n2)CC1(C)C
InChIInChI=1S/C56H100N14O4/c1-13-17-19-21-25-29-35-73-69-53(5,6)37-43(38-54(69,7)8)45(31-15-3)61-51-65-47(63-49(67-51)59-41-71)57-33-27-23-24-28-34-58-48-64-50(60-42-72)68-52(66-48)62-46(32-16-4)44-39-55(9,10)70(56(11,12)40-44)74-36-30-26-22-20-18-14-2/h43-46H,13-40H2,1-12H3,(H2,57,61,63,65,67)(H2,58,62,64,66,68)
InChIKeyIHSBPRSFBYYBGO-UHFFFAOYSA-N
MW1033.51 g/mol
LogP13.36
Rot. Bonds37

About 6-isocyanato-4-N-[6-[[4-isocyanato-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (PubChem CID 19090214) 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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
PubChem CID19090214
Molecular FormulaC56H100N14O4
Molecular Weight1033.51 g/mol
Exact Mass1032.81
IUPAC Name6-isocyanato-4-N-[6-[[4-isocyanato-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(N=C=O)nc(NCCCCCCNc3nc(N=C=O)nc(NC(CCC)C4CC(C)(C)N(OCCCCCCCC)C(C)(C)C4)n3)n2)CC1(C)C
InChIInChI=1S/C56H100N14O4/c1-13-17-19-21-25-29-35-73-69-53(5,6)37-43(38-54(69,7)8)45(31-15-3)61-51-65-47(63-49(67-51)59-41-71)57-33-27-23-24-28-34-58-48-64-50(60-42-72)68-52(66-48)62-46(32-16-4)44-39-55(9,10)70(56(11,12)40-44)74-36-30-26-22-20-18-14-2/h43-46H,13-40H2,1-12H3,(H2,57,61,63,65,67)(H2,58,62,64,66,68)
InChIKeyIHSBPRSFBYYBGO-UHFFFAOYSA-N
XLogP13.36
TPSA209.26 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds37
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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (CID 19090214) is 6-isocyanato-4-N-[6-[[4-isocyanato-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(N=C=O)nc(NCCCCCCNc3nc(N=C=O)nc(NC(CCC)C4CC(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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is IHSBPRSFBYYBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100N14O4/c1-13-17-19-21-25-29-35-73-69-53(5,6)37-43(38-54(69,7)8)45(31-15-3)61-51-65-47(63-49(67-51)59-41-71)57-33-27-23-24-28-34-58-48-64-50(60-42-72)68-52(66-48)62-46(32-16-4)44-39-55(9,10)70(56(11,12)40-44)74-36-30-26-22-20-18-14-2/h43-46H,13-40H2,1-12H3,(H2,57,61,63,65,67)(H2,58,62,64,66,68).
What are the key properties of 6-isocyanato-4-N-[6-[[4-isocyanato-6-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(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, 37 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-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19090214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).