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

C30H48N6O3 — CID 87532245

IUPACN-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine
SMILESC1CCCCC(=NOc2nc(ON=C3CCCCCCCC3)nc(ON=C3CCCCCCCC3)n2)CCC1
InChIInChI=1S/C30H48N6O3/c1-2-8-14-20-25(19-13-7-1)34-37-28-31-29(38-35-26-21-15-9-3-4-10-16-22-26)33-30(32-28)39-36-27-23-17-11-5-6-12-18-24-27/h1-24H2
InChIKeyFOULNBUJULPSLS-UHFFFAOYSA-N
MW540.75 g/mol
LogP8.48
Rot. Bonds6

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

N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine (PubChem CID 87532245) has the molecular formula C30H48N6O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine.

Molecular Properties

Compound NameN-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine
PubChem CID87532245
Molecular FormulaC30H48N6O3
Molecular Weight540.75 g/mol
Exact Mass540.38
IUPAC NameN-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine
SMILESC1CCCCC(=NOc2nc(ON=C3CCCCCCCC3)nc(ON=C3CCCCCCCC3)n2)CCC1
InChIInChI=1S/C30H48N6O3/c1-2-8-14-20-25(19-13-7-1)34-37-28-31-29(38-35-26-21-15-9-3-4-10-16-22-26)33-30(32-28)39-36-27-23-17-11-5-6-12-18-24-27/h1-24H2
InChIKeyFOULNBUJULPSLS-UHFFFAOYSA-N
XLogP8.48
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 58.48
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[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine?
The IUPAC name of N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine (CID 87532245) is N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine.
What is the SMILES notation for N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine?
The canonical SMILES for N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine is C1CCCCC(=NOc2nc(ON=C3CCCCCCCC3)nc(ON=C3CCCCCCCC3)n2)CCC1.
What is the InChIKey of N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine?
The InChIKey is FOULNBUJULPSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O3/c1-2-8-14-20-25(19-13-7-1)34-37-28-31-29(38-35-26-21-15-9-3-4-10-16-22-26)33-30(32-28)39-36-27-23-17-11-5-6-12-18-24-27/h1-24H2.
What are the key properties of N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine?
N-[[4,6-bis[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine has a molecular weight of 540.75 g/mol, XLogP of 8.48, 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[(cyclononylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclononanimine is sourced from PubChem (CID 87532245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).