6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate

C18H27N5O5 — CID 156532615

IUPAC6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate
SMILESCn1c(=O)n(CCCCCCOC#N)c(=O)n(CCCCCCOC#N)c1=O
InChIInChI=1S/C18H27N5O5/c1-21-16(24)22(10-6-2-4-8-12-27-14-19)18(26)23(17(21)25)11-7-3-5-9-13-28-15-20/h2-13H2,1H3
InChIKeyDYDWKJVZIDHRLZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.82
Rot. Bonds14

About 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate

6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate (PubChem CID 156532615) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate.

Molecular Properties

Compound Name6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate
PubChem CID156532615
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate
SMILESCn1c(=O)n(CCCCCCOC#N)c(=O)n(CCCCCCOC#N)c1=O
InChIInChI=1S/C18H27N5O5/c1-21-16(24)22(10-6-2-4-8-12-27-14-19)18(26)23(17(21)25)11-7-3-5-9-13-28-15-20/h2-13H2,1H3
InChIKeyDYDWKJVZIDHRLZ-UHFFFAOYSA-N
XLogP0.82
TPSA132.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate?
The IUPAC name of 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate (CID 156532615) is 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate.
What is the SMILES notation for 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate?
The canonical SMILES for 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate is Cn1c(=O)n(CCCCCCOC#N)c(=O)n(CCCCCCOC#N)c1=O.
What is the InChIKey of 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate?
The InChIKey is DYDWKJVZIDHRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-21-16(24)22(10-6-2-4-8-12-27-14-19)18(26)23(17(21)25)11-7-3-5-9-13-28-15-20/h2-13H2,1H3.
What are the key properties of 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate?
6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate has a molecular weight of 393.44 g/mol, XLogP of 0.82, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate is sourced from PubChem (CID 156532615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).