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

C27H44ClN5O2 — CID 87532297

IUPACN-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine
SMILESClc1nc(ON=C2CCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCC2)n1
InChIInChI=1S/C27H44ClN5O2/c28-25-29-26(34-32-23-19-15-11-7-3-1-4-8-12-16-20-23)31-27(30-25)35-33-24-21-17-13-9-5-2-6-10-14-18-22-24/h1-22H2
InChIKeySGBPJQQHIKNOQK-UHFFFAOYSA-N
MW506.14 g/mol
LogP8.60
Rot. Bonds4

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

N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine (PubChem CID 87532297) has the molecular formula C27H44ClN5O2 and a molecular weight of 506.14 g/mol. Its IUPAC name is N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine.

Molecular Properties

Compound NameN-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine
PubChem CID87532297
Molecular FormulaC27H44ClN5O2
Molecular Weight506.14 g/mol
Exact Mass505.32
IUPAC NameN-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine
SMILESClc1nc(ON=C2CCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCC2)n1
InChIInChI=1S/C27H44ClN5O2/c28-25-29-26(34-32-23-19-15-11-7-3-1-4-8-12-16-20-23)31-27(30-25)35-33-24-21-17-13-9-5-2-6-10-14-18-22-24/h1-22H2
InChIKeySGBPJQQHIKNOQK-UHFFFAOYSA-N
XLogP8.60
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.14
LogP ≤ 58.60
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-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine?
The IUPAC name of N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine (CID 87532297) is N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine.
What is the SMILES notation for N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine?
The canonical SMILES for N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine is Clc1nc(ON=C2CCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCC2)n1.
What is the InChIKey of N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine?
The InChIKey is SGBPJQQHIKNOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44ClN5O2/c28-25-29-26(34-32-23-19-15-11-7-3-1-4-8-12-16-20-23)31-27(30-25)35-33-24-21-17-13-9-5-2-6-10-14-18-22-24/h1-22H2.
What are the key properties of N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine?
N-[[4-chloro-6-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine has a molecular weight of 506.14 g/mol, XLogP of 8.60, 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-(cyclododecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclododecanimine is sourced from PubChem (CID 87532297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).