2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate

C47H88N6O6 — CID 58841541

IUPAC2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCCNc1nc(NCCOC(=O)CCCCCCCCCCCC)nc(NCOC(=O)CCCCCCCCCCCC)n1
InChIInChI=1S/C47H88N6O6/c1-4-7-10-13-16-19-22-25-28-31-34-42(54)57-39-37-48-45-51-46(49-38-40-58-43(55)35-32-29-26-23-20-17-14-11-8-5-2)53-47(52-45)50-41-59-44(56)36-33-30-27-24-21-18-15-12-9-6-3/h4-41H2,1-3H3,(H3,48,49,50,51,52,53)
InChIKeyJVCNCEYYVMRKJV-UHFFFAOYSA-N
MW833.26 g/mol
LogP12.63
Rot. Bonds44

About 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate

2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate (PubChem CID 58841541) has the molecular formula C47H88N6O6 and a molecular weight of 833.26 g/mol. Its IUPAC name is 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate.

Molecular Properties

Compound Name2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate
PubChem CID58841541
Molecular FormulaC47H88N6O6
Molecular Weight833.26 g/mol
Exact Mass832.68
IUPAC Name2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCCNc1nc(NCCOC(=O)CCCCCCCCCCCC)nc(NCOC(=O)CCCCCCCCCCCC)n1
InChIInChI=1S/C47H88N6O6/c1-4-7-10-13-16-19-22-25-28-31-34-42(54)57-39-37-48-45-51-46(49-38-40-58-43(55)35-32-29-26-23-20-17-14-11-8-5-2)53-47(52-45)50-41-59-44(56)36-33-30-27-24-21-18-15-12-9-6-3/h4-41H2,1-3H3,(H3,48,49,50,51,52,53)
InChIKeyJVCNCEYYVMRKJV-UHFFFAOYSA-N
XLogP12.63
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.26
LogP ≤ 512.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate?
The IUPAC name of 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate (CID 58841541) is 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate.
What is the SMILES notation for 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate?
The canonical SMILES for 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate is CCCCCCCCCCCCC(=O)OCCNc1nc(NCCOC(=O)CCCCCCCCCCCC)nc(NCOC(=O)CCCCCCCCCCCC)n1.
What is the InChIKey of 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate?
The InChIKey is JVCNCEYYVMRKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88N6O6/c1-4-7-10-13-16-19-22-25-28-31-34-42(54)57-39-37-48-45-51-46(49-38-40-58-43(55)35-32-29-26-23-20-17-14-11-8-5-2)53-47(52-45)50-41-59-44(56)36-33-30-27-24-21-18-15-12-9-6-3/h4-41H2,1-3H3,(H3,48,49,50,51,52,53).
What are the key properties of 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate?
2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate has a molecular weight of 833.26 g/mol, XLogP of 12.63, 44 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-tridecanoyloxyethylamino)-6-(tridecanoyloxymethylamino)-1,3,5-triazin-2-yl]amino]ethyl tridecanoate is sourced from PubChem (CID 58841541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).