2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine

C49H96N8O4 — CID 19090190

IUPAC2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(N(COC)COC)n2)CC1(C)C
InChIInChI=1S/C49H96N8O4/c1-15-19-21-23-25-27-31-60-56-46(5,6)33-39(34-47(56,7)8)41(29-17-3)50-43-52-44(54-45(53-43)55(37-58-13)38-59-14)51-42(30-18-4)40-35-48(9,10)57(49(11,12)36-40)61-32-28-26-24-22-20-16-2/h39-42H,15-38H2,1-14H3,(H2,50,51,52,53,54)
InChIKeyCTWDGYRRKZOVFX-UHFFFAOYSA-N
MW861.36 g/mol
LogP12.17
Rot. Bonds31

About 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine

2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 19090190) has the molecular formula C49H96N8O4 and a molecular weight of 861.36 g/mol. Its IUPAC name is 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID19090190
Molecular FormulaC49H96N8O4
Molecular Weight861.36 g/mol
Exact Mass860.76
IUPAC Name2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(N(COC)COC)n2)CC1(C)C
InChIInChI=1S/C49H96N8O4/c1-15-19-21-23-25-27-31-60-56-46(5,6)33-39(34-47(56,7)8)41(29-17-3)50-43-52-44(54-45(53-43)55(37-58-13)38-59-14)51-42(30-18-4)40-35-48(9,10)57(49(11,12)36-40)61-32-28-26-24-22-20-16-2/h39-42H,15-38H2,1-14H3,(H2,50,51,52,53,54)
InChIKeyCTWDGYRRKZOVFX-UHFFFAOYSA-N
XLogP12.17
TPSA109.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.36
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine (CID 19090190) is 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(N(COC)COC)n2)CC1(C)C.
What is the InChIKey of 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CTWDGYRRKZOVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N8O4/c1-15-19-21-23-25-27-31-60-56-46(5,6)33-39(34-47(56,7)8)41(29-17-3)50-43-52-44(54-45(53-43)55(37-58-13)38-59-14)51-42(30-18-4)40-35-48(9,10)57(49(11,12)36-40)61-32-28-26-24-22-20-16-2/h39-42H,15-38H2,1-14H3,(H2,50,51,52,53,54).
What are the key properties of 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?
2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 861.36 g/mol, XLogP of 12.17, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-bis(methoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 19090190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).