1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione

C28H47N3O3 — CID 148955013

IUPAC1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(C2CCCCCCCC2)c(=O)n(C2CCCCCCC2)c(=O)n1C1CCCCCCC1
InChIInChI=1S/C28H47N3O3/c32-26-29(23-17-11-5-1-2-6-12-18-23)27(33)31(25-21-15-9-4-10-16-22-25)28(34)30(26)24-19-13-7-3-8-14-20-24/h23-25H,1-22H2
InChIKeyPQRDQDORTZXOEV-UHFFFAOYSA-N
MW473.70 g/mol
LogP6.42
Rot. Bonds3

About 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione

1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 148955013) has the molecular formula C28H47N3O3 and a molecular weight of 473.70 g/mol. Its IUPAC name is 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID148955013
Molecular FormulaC28H47N3O3
Molecular Weight473.70 g/mol
Exact Mass473.36
IUPAC Name1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(C2CCCCCCCC2)c(=O)n(C2CCCCCCC2)c(=O)n1C1CCCCCCC1
InChIInChI=1S/C28H47N3O3/c32-26-29(23-17-11-5-1-2-6-12-18-23)27(33)31(25-21-15-9-4-10-16-22-25)28(34)30(26)24-19-13-7-3-8-14-20-24/h23-25H,1-22H2
InChIKeyPQRDQDORTZXOEV-UHFFFAOYSA-N
XLogP6.42
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione (CID 148955013) is 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(C2CCCCCCCC2)c(=O)n(C2CCCCCCC2)c(=O)n1C1CCCCCCC1.
What is the InChIKey of 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PQRDQDORTZXOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O3/c32-26-29(23-17-11-5-1-2-6-12-18-23)27(33)31(25-21-15-9-4-10-16-22-25)28(34)30(26)24-19-13-7-3-8-14-20-24/h23-25H,1-22H2.
What are the key properties of 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione?
1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 473.70 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 148955013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).