2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine

C22H36ClN3 — CID 146635331

IUPAC2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine
SMILESClc1nc(C2CCCCCCCCCC2)nc(C2CCCCCCC2)n1
InChIInChI=1S/C22H36ClN3/c23-22-25-20(18-14-10-6-3-1-2-4-7-11-15-18)24-21(26-22)19-16-12-8-5-9-13-17-19/h18-19H,1-17H2
InChIKeyMKYODWYZBOOTMX-UHFFFAOYSA-N
MW378.00 g/mol
LogP7.35
Rot. Bonds2

About 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine

2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine (PubChem CID 146635331) has the molecular formula C22H36ClN3 and a molecular weight of 378.00 g/mol. Its IUPAC name is 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine
PubChem CID146635331
Molecular FormulaC22H36ClN3
Molecular Weight378.00 g/mol
Exact Mass377.26
IUPAC Name2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine
SMILESClc1nc(C2CCCCCCCCCC2)nc(C2CCCCCCC2)n1
InChIInChI=1S/C22H36ClN3/c23-22-25-20(18-14-10-6-3-1-2-4-7-11-15-18)24-21(26-22)19-16-12-8-5-9-13-17-19/h18-19H,1-17H2
InChIKeyMKYODWYZBOOTMX-UHFFFAOYSA-N
XLogP7.35
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.00
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine (CID 146635331) is 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine is Clc1nc(C2CCCCCCCCCC2)nc(C2CCCCCCC2)n1.
What is the InChIKey of 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine?
The InChIKey is MKYODWYZBOOTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN3/c23-22-25-20(18-14-10-6-3-1-2-4-7-11-15-18)24-21(26-22)19-16-12-8-5-9-13-17-19/h18-19H,1-17H2.
What are the key properties of 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine?
2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine has a molecular weight of 378.00 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine is sourced from PubChem (CID 146635331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).