2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine

C27H47N3O3 — CID 6455359

IUPAC2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
SMILESC=CCOc1nc(OCC=C)nc(OCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C27H47N3O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-27-29-25(31-22-5-2)28-26(30-27)32-23-6-3/h5-6H,2-4,7-24H2,1H3
InChIKeyWTDGRGWMSMBATG-UHFFFAOYSA-N
MW461.69 g/mol
LogP7.64
Rot. Bonds24

About 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine

2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine (PubChem CID 6455359) has the molecular formula C27H47N3O3 and a molecular weight of 461.69 g/mol. Its IUPAC name is 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
PubChem CID6455359
Molecular FormulaC27H47N3O3
Molecular Weight461.69 g/mol
Exact Mass461.36
IUPAC Name2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
SMILESC=CCOc1nc(OCC=C)nc(OCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C27H47N3O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-27-29-25(31-22-5-2)28-26(30-27)32-23-6-3/h5-6H,2-4,7-24H2,1H3
InChIKeyWTDGRGWMSMBATG-UHFFFAOYSA-N
XLogP7.64
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-Diallyloxy-2-decyloxy-1,3,5-triazine
CID 16205645
2,4-Di(allyloxy)-6-(tetradecyloxy)-1,3,5-triazine
CID 16205995
2-Chloro-4-pentoxy-6-prop-2-enoxy-1,3,5-triazine
CID 10355128
2-Hexadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 20284582
2-Dodecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 20284596
2-[10-[[4,6-Bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 20512009
2-[10-[[4,6-bis[(E)-but-2-enoxy]-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis[(E)-but-2-enoxy]-1,3,5-triazine
CID 20512025
2-[10-[[4,6-Bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine
CID 54308545
12-Prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene
CID 70493004
16-Prop-2-enoxy-2,13-dioxa-15,17,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene
CID 70579624
2,4,6-Trioctoxy-1,3,5-triazine
CID 85793713
2,4,6-Tri(nonoxy)-1,3,5-triazine
CID 139880842

Frequently Asked Questions

What is the IUPAC name of 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine?
The IUPAC name of 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine (CID 6455359) is 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine.
What is the SMILES notation for 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine?
The canonical SMILES for 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine is C=CCOc1nc(OCC=C)nc(OCCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine?
The InChIKey is WTDGRGWMSMBATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-27-29-25(31-22-5-2)28-26(30-27)32-23-6-3/h5-6H,2-4,7-24H2,1H3.
What are the key properties of 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine?
2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine has a molecular weight of 461.69 g/mol, XLogP of 7.64, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine is sourced from PubChem (CID 6455359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).