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

C36H60N6O3 — CID 87532311

IUPACN-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine
SMILESC1CCCCCC(=NOc2nc(ON=C3CCCCCCCCCC3)nc(ON=C3CCCCCCCCCC3)n2)CCCC1
InChIInChI=1S/C36H60N6O3/c1-2-8-14-20-26-31(25-19-13-7-1)40-43-34-37-35(44-41-32-27-21-15-9-3-4-10-16-22-28-32)39-36(38-34)45-42-33-29-23-17-11-5-6-12-18-24-30-33/h1-30H2
InChIKeyASVACGRIHHLKGU-UHFFFAOYSA-N
MW624.92 g/mol
LogP10.82
Rot. Bonds6

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

N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine (PubChem CID 87532311) has the molecular formula C36H60N6O3 and a molecular weight of 624.92 g/mol. Its IUPAC name is N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine.

Molecular Properties

Compound NameN-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine
PubChem CID87532311
Molecular FormulaC36H60N6O3
Molecular Weight624.92 g/mol
Exact Mass624.47
IUPAC NameN-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine
SMILESC1CCCCCC(=NOc2nc(ON=C3CCCCCCCCCC3)nc(ON=C3CCCCCCCCCC3)n2)CCCC1
InChIInChI=1S/C36H60N6O3/c1-2-8-14-20-26-31(25-19-13-7-1)40-43-34-37-35(44-41-32-27-21-15-9-3-4-10-16-22-28-32)39-36(38-34)45-42-33-29-23-17-11-5-6-12-18-24-30-33/h1-30H2
InChIKeyASVACGRIHHLKGU-UHFFFAOYSA-N
XLogP10.82
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 510.82
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[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine?
The IUPAC name of N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine (CID 87532311) is N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine.
What is the SMILES notation for N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine?
The canonical SMILES for N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine is C1CCCCCC(=NOc2nc(ON=C3CCCCCCCCCC3)nc(ON=C3CCCCCCCCCC3)n2)CCCC1.
What is the InChIKey of N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine?
The InChIKey is ASVACGRIHHLKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N6O3/c1-2-8-14-20-26-31(25-19-13-7-1)40-43-34-37-35(44-41-32-27-21-15-9-3-4-10-16-22-28-32)39-36(38-34)45-42-33-29-23-17-11-5-6-12-18-24-30-33/h1-30H2.
What are the key properties of N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine?
N-[[4,6-bis[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine has a molecular weight of 624.92 g/mol, XLogP of 10.82, 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[(cycloundecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloundecanimine is sourced from PubChem (CID 87532311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).