3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol

C52H102N8O4 — CID 19090185

IUPAC3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol
SMILESCCCCCCCCON1C(C)(C)CC(CCCCNc2nc(NCCCCC3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(NCCCOC(C)C(C)O)n2)CC1(C)C
InChIInChI=1S/C52H102N8O4/c1-13-15-17-19-21-27-36-63-59-49(5,6)38-44(39-50(59,7)8)30-23-25-32-53-46-56-47(58-48(57-46)55-34-29-35-62-43(4)42(3)61)54-33-26-24-31-45-40-51(9,10)60(52(11,12)41-45)64-37-28-22-20-18-16-14-2/h42-45,61H,13-41H2,1-12H3,(H3,53,54,55,56,57,58)
InChIKeyARIFVNVLAISHSO-UHFFFAOYSA-N
MW903.44 g/mol
LogP12.75
Rot. Bonds35

About 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol

3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol (PubChem CID 19090185) has the molecular formula C52H102N8O4 and a molecular weight of 903.44 g/mol. Its IUPAC name is 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol.

Molecular Properties

Compound Name3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol
PubChem CID19090185
Molecular FormulaC52H102N8O4
Molecular Weight903.44 g/mol
Exact Mass902.80
IUPAC Name3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol
SMILESCCCCCCCCON1C(C)(C)CC(CCCCNc2nc(NCCCCC3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(NCCCOC(C)C(C)O)n2)CC1(C)C
InChIInChI=1S/C52H102N8O4/c1-13-15-17-19-21-27-36-63-59-49(5,6)38-44(39-50(59,7)8)30-23-25-32-53-46-56-47(58-48(57-46)55-34-29-35-62-43(4)42(3)61)54-33-26-24-31-45-40-51(9,10)60(52(11,12)41-45)64-37-28-22-20-18-16-14-2/h42-45,61H,13-41H2,1-12H3,(H3,53,54,55,56,57,58)
InChIKeyARIFVNVLAISHSO-UHFFFAOYSA-N
XLogP12.75
TPSA129.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.44
LogP ≤ 512.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol?
The IUPAC name of 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol (CID 19090185) is 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol.
What is the SMILES notation for 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol?
The canonical SMILES for 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol is CCCCCCCCON1C(C)(C)CC(CCCCNc2nc(NCCCCC3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(NCCCOC(C)C(C)O)n2)CC1(C)C.
What is the InChIKey of 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol?
The InChIKey is ARIFVNVLAISHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N8O4/c1-13-15-17-19-21-27-36-63-59-49(5,6)38-44(39-50(59,7)8)30-23-25-32-53-46-56-47(58-48(57-46)55-34-29-35-62-43(4)42(3)61)54-33-26-24-31-45-40-51(9,10)60(52(11,12)41-45)64-37-28-22-20-18-16-14-2/h42-45,61H,13-41H2,1-12H3,(H3,53,54,55,56,57,58).
What are the key properties of 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol?
3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol has a molecular weight of 903.44 g/mol, XLogP of 12.75, 35 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4,6-bis[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propoxy]butan-2-ol is sourced from PubChem (CID 19090185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).