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

C47H92N8O3 — CID 19090174

IUPAC2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCO)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
InChIInChI=1S/C47H92N8O3/c1-13-17-19-21-23-25-31-57-54-44(5,6)33-37(34-45(54,7)8)39(27-15-3)49-42-51-41(48-29-30-56)52-43(53-42)50-40(28-16-4)38-35-46(9,10)55(47(11,12)36-38)58-32-26-24-22-20-18-14-2/h37-40,56H,13-36H2,1-12H3,(H3,48,49,50,51,52,53)
InChIKeyLMMIPUUTCJIMFT-UHFFFAOYSA-N
MW817.31 g/mol
LogP11.56
Rot. Bonds29

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

2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 19090174) has the molecular formula C47H92N8O3 and a molecular weight of 817.31 g/mol. Its IUPAC name is 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID19090174
Molecular FormulaC47H92N8O3
Molecular Weight817.31 g/mol
Exact Mass816.73
IUPAC Name2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCO)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
InChIInChI=1S/C47H92N8O3/c1-13-17-19-21-23-25-31-57-54-44(5,6)33-37(34-45(54,7)8)39(27-15-3)49-42-51-41(48-29-30-56)52-43(53-42)50-40(28-16-4)38-35-46(9,10)55(47(11,12)36-38)58-32-26-24-22-20-18-14-2/h37-40,56H,13-36H2,1-12H3,(H3,48,49,50,51,52,53)
InChIKeyLMMIPUUTCJIMFT-UHFFFAOYSA-N
XLogP11.56
TPSA119.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.31
LogP ≤ 511.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 19090174) is 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCO)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C.
What is the InChIKey of 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is LMMIPUUTCJIMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92N8O3/c1-13-17-19-21-23-25-31-57-54-44(5,6)33-37(34-45(54,7)8)39(27-15-3)49-42-51-41(48-29-30-56)52-43(53-42)50-40(28-16-4)38-35-46(9,10)55(47(11,12)36-38)58-32-26-24-22-20-18-14-2/h37-40,56H,13-36H2,1-12H3,(H3,48,49,50,51,52,53).
What are the key properties of 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 817.31 g/mol, XLogP of 11.56, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 19090174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).