oxozinc;1,3,5-triazin-2-yl octadecanoate

C21H37N3O3Zn — CID 174275215

IUPACoxozinc;1,3,5-triazin-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ncncn1.O=[Zn]
InChIInChI=1S/C21H37N3O2.O.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)26-21-23-18-22-19-24-21;;/h18-19H,2-17H2,1H3;;
InChIKeyVXDJANYSYATAOR-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.92
Rot. Bonds17

About oxozinc;1,3,5-triazin-2-yl octadecanoate

oxozinc;1,3,5-triazin-2-yl octadecanoate (PubChem CID 174275215) has the molecular formula C21H37N3O3Zn and a molecular weight of 444.94 g/mol. Its IUPAC name is oxozinc;1,3,5-triazin-2-yl octadecanoate.

Molecular Properties

Compound Nameoxozinc;1,3,5-triazin-2-yl octadecanoate
PubChem CID174275215
Molecular FormulaC21H37N3O3Zn
Molecular Weight444.94 g/mol
Exact Mass443.21
IUPAC Nameoxozinc;1,3,5-triazin-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ncncn1.O=[Zn]
InChIInChI=1S/C21H37N3O2.O.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)26-21-23-18-22-19-24-21;;/h18-19H,2-17H2,1H3;;
InChIKeyVXDJANYSYATAOR-UHFFFAOYSA-N
XLogP5.92
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxozinc;1,3,5-triazin-2-yl octadecanoate?
The IUPAC name of oxozinc;1,3,5-triazin-2-yl octadecanoate (CID 174275215) is oxozinc;1,3,5-triazin-2-yl octadecanoate.
What is the SMILES notation for oxozinc;1,3,5-triazin-2-yl octadecanoate?
The canonical SMILES for oxozinc;1,3,5-triazin-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ncncn1.O=[Zn].
What is the InChIKey of oxozinc;1,3,5-triazin-2-yl octadecanoate?
The InChIKey is VXDJANYSYATAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2.O.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)26-21-23-18-22-19-24-21;;/h18-19H,2-17H2,1H3;;.
What are the key properties of oxozinc;1,3,5-triazin-2-yl octadecanoate?
oxozinc;1,3,5-triazin-2-yl octadecanoate has a molecular weight of 444.94 g/mol, XLogP of 5.92, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxozinc;1,3,5-triazin-2-yl octadecanoate is sourced from PubChem (CID 174275215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).