N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine

C48H84N6O3 — CID 87532300

IUPACN-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine
SMILESC1CCCCCCCC(=NOc2nc(ON=C3CCCCCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCCCCC3)n2)CCCCCC1
InChIInChI=1S/C48H84N6O3/c1-2-8-14-20-26-32-38-43(37-31-25-19-13-7-1)52-55-46-49-47(56-53-44-39-33-27-21-15-9-3-4-10-16-22-28-34-40-44)51-48(50-46)57-54-45-41-35-29-23-17-11-5-6-12-18-24-30-36-42-45/h1-42H2
InChIKeyQYCFZKJYBZWYDG-UHFFFAOYSA-N
MW793.24 g/mol
LogP15.50
Rot. Bonds6

About N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine

N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine (PubChem CID 87532300) has the molecular formula C48H84N6O3 and a molecular weight of 793.24 g/mol. Its IUPAC name is N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine.

Molecular Properties

Compound NameN-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine
PubChem CID87532300
Molecular FormulaC48H84N6O3
Molecular Weight793.24 g/mol
Exact Mass792.66
IUPAC NameN-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine
SMILESC1CCCCCCCC(=NOc2nc(ON=C3CCCCCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCCCCC3)n2)CCCCCC1
InChIInChI=1S/C48H84N6O3/c1-2-8-14-20-26-32-38-43(37-31-25-19-13-7-1)52-55-46-49-47(56-53-44-39-33-27-21-15-9-3-4-10-16-22-28-34-40-44)51-48(50-46)57-54-45-41-35-29-23-17-11-5-6-12-18-24-30-36-42-45/h1-42H2
InChIKeyQYCFZKJYBZWYDG-UHFFFAOYSA-N
XLogP15.50
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.24
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine?
The IUPAC name of N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine (CID 87532300) is N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine.
What is the SMILES notation for N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine?
The canonical SMILES for N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine is C1CCCCCCCC(=NOc2nc(ON=C3CCCCCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCCCCC3)n2)CCCCCC1.
What is the InChIKey of N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine?
The InChIKey is QYCFZKJYBZWYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84N6O3/c1-2-8-14-20-26-32-38-43(37-31-25-19-13-7-1)52-55-46-49-47(56-53-44-39-33-27-21-15-9-3-4-10-16-22-28-34-40-44)51-48(50-46)57-54-45-41-35-29-23-17-11-5-6-12-18-24-30-36-42-45/h1-42H2.
What are the key properties of N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine?
N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine has a molecular weight of 793.24 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,6-bis[(cyclopentadecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclopentadecanimine is sourced from PubChem (CID 87532300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).