1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione

C33H63N3O6 — CID 139814368

IUPAC1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCC(O)n1c(=O)n(C(O)CCCCCCCCC)c(=O)n(C(O)CCCCCCCCC)c1=O
InChIInChI=1S/C33H63N3O6/c1-4-7-10-13-16-19-22-25-28(37)34-31(40)35(29(38)26-23-20-17-14-11-8-5-2)33(42)36(32(34)41)30(39)27-24-21-18-15-12-9-6-3/h28-30,37-39H,4-27H2,1-3H3
InChIKeyUEVULDPEDHYDJD-UHFFFAOYSA-N
MW597.88 g/mol
LogP7.07
Rot. Bonds27

About 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 139814368) has the molecular formula C33H63N3O6 and a molecular weight of 597.88 g/mol. Its IUPAC name is 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID139814368
Molecular FormulaC33H63N3O6
Molecular Weight597.88 g/mol
Exact Mass597.47
IUPAC Name1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCC(O)n1c(=O)n(C(O)CCCCCCCCC)c(=O)n(C(O)CCCCCCCCC)c1=O
InChIInChI=1S/C33H63N3O6/c1-4-7-10-13-16-19-22-25-28(37)34-31(40)35(29(38)26-23-20-17-14-11-8-5-2)33(42)36(32(34)41)30(39)27-24-21-18-15-12-9-6-3/h28-30,37-39H,4-27H2,1-3H3
InChIKeyUEVULDPEDHYDJD-UHFFFAOYSA-N
XLogP7.07
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.88
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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decane;dodecane-1,1-diol
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heptane-1,1-diol;hexane-1,1-diol
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nonacosane-1,1-diol
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dodecane-1,1-diol;dihydrochloride
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CID 172691644
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CID 21187322
1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 70232671
tetracosan-6-ol
CID 154265400
tetratetracontan-22-ol
CID 91434437
(7R)-hexatriacontan-7-ol
CID 88529159

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione (CID 139814368) is 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione is CCCCCCCCCC(O)n1c(=O)n(C(O)CCCCCCCCC)c(=O)n(C(O)CCCCCCCCC)c1=O.
What is the InChIKey of 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UEVULDPEDHYDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O6/c1-4-7-10-13-16-19-22-25-28(37)34-31(40)35(29(38)26-23-20-17-14-11-8-5-2)33(42)36(32(34)41)30(39)27-24-21-18-15-12-9-6-3/h28-30,37-39H,4-27H2,1-3H3.
What are the key properties of 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 597.88 g/mol, XLogP of 7.07, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139814368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).