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

C29H48ClN5O2 — CID 87532303

IUPACN-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine
SMILESClc1nc(ON=C2CCCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCCC2)n1
InChIInChI=1S/C29H48ClN5O2/c30-27-31-28(36-34-25-21-17-13-9-5-1-2-6-10-14-18-22-25)33-29(32-27)37-35-26-23-19-15-11-7-3-4-8-12-16-20-24-26/h1-24H2
InChIKeyHIQGWPHOQOKPNB-UHFFFAOYSA-N
MW534.19 g/mol
LogP9.38
Rot. Bonds4

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

N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine (PubChem CID 87532303) has the molecular formula C29H48ClN5O2 and a molecular weight of 534.19 g/mol. Its IUPAC name is N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine.

Molecular Properties

Compound NameN-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine
PubChem CID87532303
Molecular FormulaC29H48ClN5O2
Molecular Weight534.19 g/mol
Exact Mass533.35
IUPAC NameN-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine
SMILESClc1nc(ON=C2CCCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCCC2)n1
InChIInChI=1S/C29H48ClN5O2/c30-27-31-28(36-34-25-21-17-13-9-5-1-2-6-10-14-18-22-25)33-29(32-27)37-35-26-23-19-15-11-7-3-4-8-12-16-20-24-26/h1-24H2
InChIKeyHIQGWPHOQOKPNB-UHFFFAOYSA-N
XLogP9.38
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.19
LogP ≤ 59.38
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-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine?
The IUPAC name of N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine (CID 87532303) is N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine.
What is the SMILES notation for N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine?
The canonical SMILES for N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine is Clc1nc(ON=C2CCCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCCC2)n1.
What is the InChIKey of N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine?
The InChIKey is HIQGWPHOQOKPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48ClN5O2/c30-27-31-28(36-34-25-21-17-13-9-5-1-2-6-10-14-18-22-25)33-29(32-27)37-35-26-23-19-15-11-7-3-4-8-12-16-20-24-26/h1-24H2.
What are the key properties of N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine?
N-[[4-chloro-6-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine has a molecular weight of 534.19 g/mol, XLogP of 9.38, 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-(cyclotridecylideneamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecanimine is sourced from PubChem (CID 87532303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).