[3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate

C30H45N3O15 — CID 59356198

IUPAC[3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(Cn1c(=O)n(CC(COC(=O)CC)OC(=O)CC)c(=O)n(CC(COC(=O)CC)OC(=O)CC)c1=O)OC(=O)CC
InChIInChI=1S/C30H45N3O15/c1-7-22(34)43-16-19(46-25(37)10-4)13-31-28(40)32(14-20(47-26(38)11-5)17-44-23(35)8-2)30(42)33(29(31)41)15-21(48-27(39)12-6)18-45-24(36)9-3/h19-21H,7-18H2,1-6H3
InChIKeyJOLLYIFXQXLEKG-UHFFFAOYSA-N
MW687.70 g/mol
LogP-0.00
Rot. Bonds21

About [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate

[3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate (PubChem CID 59356198) has the molecular formula C30H45N3O15 and a molecular weight of 687.70 g/mol. Its IUPAC name is [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
PubChem CID59356198
Molecular FormulaC30H45N3O15
Molecular Weight687.70 g/mol
Exact Mass687.29
IUPAC Name[3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(Cn1c(=O)n(CC(COC(=O)CC)OC(=O)CC)c(=O)n(CC(COC(=O)CC)OC(=O)CC)c1=O)OC(=O)CC
InChIInChI=1S/C30H45N3O15/c1-7-22(34)43-16-19(46-25(37)10-4)13-31-28(40)32(14-20(47-26(38)11-5)17-44-23(35)8-2)30(42)33(29(31)41)15-21(48-27(39)12-6)18-45-24(36)9-3/h19-21H,7-18H2,1-6H3
InChIKeyJOLLYIFXQXLEKG-UHFFFAOYSA-N
XLogP-0.00
TPSA223.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 11453151
Butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 12663516
[3-[3,5-Bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
CID 56836718
[3-[3-[2,3-Di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
CID 56836719
[1,3-Bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] propanoate
CID 89568518
2-[3,5-Bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate
CID 118343398
Butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 121434003
Methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 131972206
2-[2,4,6-Trioxo-3,5-bis(2-propanoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate
CID 132176900
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 134392266
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 3-[3,5-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 134392267
2-[2-(2-Methoxypropoxy)propoxy]propyl 3-[3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 134392268

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
The IUPAC name of [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate (CID 59356198) is [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate.
What is the SMILES notation for [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
The canonical SMILES for [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate is CCC(=O)OCC(Cn1c(=O)n(CC(COC(=O)CC)OC(=O)CC)c(=O)n(CC(COC(=O)CC)OC(=O)CC)c1=O)OC(=O)CC.
What is the InChIKey of [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
The InChIKey is JOLLYIFXQXLEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O15/c1-7-22(34)43-16-19(46-25(37)10-4)13-31-28(40)32(14-20(47-26(38)11-5)17-44-23(35)8-2)30(42)33(29(31)41)15-21(48-27(39)12-6)18-45-24(36)9-3/h19-21H,7-18H2,1-6H3.
What are the key properties of [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
[3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate has a molecular weight of 687.70 g/mol, XLogP of -0.00, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate is sourced from PubChem (CID 59356198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).