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

C25H40ClN5O2 — CID 87532302

IUPACN-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine
SMILESClc1nc(ON=C2CCCCCCCCCC2)nc(ON=C2CCCCCCCCCC2)n1
InChIInChI=1S/C25H40ClN5O2/c26-23-27-24(32-30-21-17-13-9-5-1-2-6-10-14-18-21)29-25(28-23)33-31-22-19-15-11-7-3-4-8-12-16-20-22/h1-20H2
InChIKeyJCVCXVQIZBJNMW-UHFFFAOYSA-N
MW478.08 g/mol
LogP7.82
Rot. Bonds4

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

N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine (PubChem CID 87532302) has the molecular formula C25H40ClN5O2 and a molecular weight of 478.08 g/mol. Its IUPAC name is N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine.

Molecular Properties

Compound NameN-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine
PubChem CID87532302
Molecular FormulaC25H40ClN5O2
Molecular Weight478.08 g/mol
Exact Mass477.29
IUPAC NameN-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine
SMILESClc1nc(ON=C2CCCCCCCCCC2)nc(ON=C2CCCCCCCCCC2)n1
InChIInChI=1S/C25H40ClN5O2/c26-23-27-24(32-30-21-17-13-9-5-1-2-6-10-14-18-21)29-25(28-23)33-31-22-19-15-11-7-3-4-8-12-16-20-22/h1-20H2
InChIKeyJCVCXVQIZBJNMW-UHFFFAOYSA-N
XLogP7.82
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine?
The IUPAC name of N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine (CID 87532302) is N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine.
What is the SMILES notation for N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine?
The canonical SMILES for N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine is Clc1nc(ON=C2CCCCCCCCCC2)nc(ON=C2CCCCCCCCCC2)n1.
What is the InChIKey of N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine?
The InChIKey is JCVCXVQIZBJNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClN5O2/c26-23-27-24(32-30-21-17-13-9-5-1-2-6-10-14-18-21)29-25(28-23)33-31-22-19-15-11-7-3-4-8-12-16-20-22/h1-20H2.
What are the key properties of N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine?
N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine has a molecular weight of 478.08 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-6-(cycloundecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cycloundecanimine is sourced from PubChem (CID 87532302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).