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

C39H66N6O3 — CID 87242098

IUPACN-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine
SMILESC1CCCCCC(=NOc2nc(ON=C3CCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCC3)n2)CCCCC1
InChIInChI=1S/C39H66N6O3/c1-4-10-16-22-28-34(29-23-17-11-5-1)43-46-37-40-38(47-44-35-30-24-18-12-6-2-7-13-19-25-31-35)42-39(41-37)48-45-36-32-26-20-14-8-3-9-15-21-27-33-36/h1-33H2
InChIKeyVZZLJYVTLHXNHC-UHFFFAOYSA-N
MW667.00 g/mol
LogP11.99
Rot. Bonds6

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

N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine (PubChem CID 87242098) has the molecular formula C39H66N6O3 and a molecular weight of 667.00 g/mol. Its IUPAC name is N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine.

Molecular Properties

Compound NameN-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine
PubChem CID87242098
Molecular FormulaC39H66N6O3
Molecular Weight667.00 g/mol
Exact Mass666.52
IUPAC NameN-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine
SMILESC1CCCCCC(=NOc2nc(ON=C3CCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCC3)n2)CCCCC1
InChIInChI=1S/C39H66N6O3/c1-4-10-16-22-28-34(29-23-17-11-5-1)43-46-37-40-38(47-44-35-30-24-18-12-6-2-7-13-19-25-31-35)42-39(41-37)48-45-36-32-26-20-14-8-3-9-15-21-27-33-36/h1-33H2
InChIKeyVZZLJYVTLHXNHC-UHFFFAOYSA-N
XLogP11.99
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.00
LogP ≤ 511.99
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[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine?
The IUPAC name of N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine (CID 87242098) is N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine.
What is the SMILES notation for N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine?
The canonical SMILES for N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine is C1CCCCCC(=NOc2nc(ON=C3CCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCC3)n2)CCCCC1.
What is the InChIKey of N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine?
The InChIKey is VZZLJYVTLHXNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N6O3/c1-4-10-16-22-28-34(29-23-17-11-5-1)43-46-37-40-38(47-44-35-30-24-18-12-6-2-7-13-19-25-31-35)42-39(41-37)48-45-36-32-26-20-14-8-3-9-15-21-27-33-36/h1-33H2.
What are the key properties of N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine?
N-[[4,6-bis[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine has a molecular weight of 667.00 g/mol, XLogP of 11.99, 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[(cyclododecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclododecanimine is sourced from PubChem (CID 87242098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).