N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine

C49H88N12O4 — CID 54020328

IUPACN,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine
SMILESCN1C(C)(C)CC(Oc2nc(NCCCNc3nc(OC4CC(C)(C)N(C)C(C)(C)C4)nc(OC4CC(C)(C)N(C)C(C)(C)C4)n3)nc(OC3CC(C)(C)N(C)C(C)(C)C3)n2)CC1(C)C
InChIInChI=1S/C49H88N12O4/c1-42(2)24-32(25-43(3,4)58(42)17)62-38-52-36(53-39(56-38)63-33-26-44(5,6)59(18)45(7,8)27-33)50-22-21-23-51-37-54-40(64-34-28-46(9,10)60(19)47(11,12)29-34)57-41(55-37)65-35-30-48(13,14)61(20)49(15,16)31-35/h32-35H,21-31H2,1-20H3,(H,50,52,53,56)(H,51,54,55,57)
InChIKeyKYLVUPYREKGLMK-UHFFFAOYSA-N
MW909.32 g/mol
LogP8.09
Rot. Bonds14

About N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine

N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine (PubChem CID 54020328) has the molecular formula C49H88N12O4 and a molecular weight of 909.32 g/mol. Its IUPAC name is N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine
PubChem CID54020328
Molecular FormulaC49H88N12O4
Molecular Weight909.32 g/mol
Exact Mass908.71
IUPAC NameN,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine
SMILESCN1C(C)(C)CC(Oc2nc(NCCCNc3nc(OC4CC(C)(C)N(C)C(C)(C)C4)nc(OC4CC(C)(C)N(C)C(C)(C)C4)n3)nc(OC3CC(C)(C)N(C)C(C)(C)C3)n2)CC1(C)C
InChIInChI=1S/C49H88N12O4/c1-42(2)24-32(25-43(3,4)58(42)17)62-38-52-36(53-39(56-38)63-33-26-44(5,6)59(18)45(7,8)27-33)50-22-21-23-51-37-54-40(64-34-28-46(9,10)60(19)47(11,12)29-34)57-41(55-37)65-35-30-48(13,14)61(20)49(15,16)31-35/h32-35H,21-31H2,1-20H3,(H,50,52,53,56)(H,51,54,55,57)
InChIKeyKYLVUPYREKGLMK-UHFFFAOYSA-N
XLogP8.09
TPSA151.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.32
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The IUPAC name of N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine (CID 54020328) is N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The canonical SMILES for N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine is CN1C(C)(C)CC(Oc2nc(NCCCNc3nc(OC4CC(C)(C)N(C)C(C)(C)C4)nc(OC4CC(C)(C)N(C)C(C)(C)C4)n3)nc(OC3CC(C)(C)N(C)C(C)(C)C3)n2)CC1(C)C.
What is the InChIKey of N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The InChIKey is KYLVUPYREKGLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H88N12O4/c1-42(2)24-32(25-43(3,4)58(42)17)62-38-52-36(53-39(56-38)63-33-26-44(5,6)59(18)45(7,8)27-33)50-22-21-23-51-37-54-40(64-34-28-46(9,10)60(19)47(11,12)29-34)57-41(55-37)65-35-30-48(13,14)61(20)49(15,16)31-35/h32-35H,21-31H2,1-20H3,(H,50,52,53,56)(H,51,54,55,57).
What are the key properties of N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine?
N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine has a molecular weight of 909.32 g/mol, XLogP of 8.09, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4,6-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]-1,3,5-triazin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 54020328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).