2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate

C21H30Br3N3O9 — CID 101380738

IUPAC2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCn1c(=O)n(CCOC(=O)C(C)(C)Br)c(=O)n(CCOC(=O)C(C)(C)Br)c1=O
InChIInChI=1S/C21H30Br3N3O9/c1-19(2,22)13(28)34-10-7-25-16(31)26(8-11-35-14(29)20(3,4)23)18(33)27(17(25)32)9-12-36-15(30)21(5,6)24/h7-12H2,1-6H3
InChIKeyLIYACTYJZKIRRK-UHFFFAOYSA-N
MW708.19 g/mol
LogP1.32
Rot. Bonds12

About 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate

2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate (PubChem CID 101380738) has the molecular formula C21H30Br3N3O9 and a molecular weight of 708.19 g/mol. Its IUPAC name is 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
PubChem CID101380738
Molecular FormulaC21H30Br3N3O9
Molecular Weight708.19 g/mol
Exact Mass704.95
IUPAC Name2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCn1c(=O)n(CCOC(=O)C(C)(C)Br)c(=O)n(CCOC(=O)C(C)(C)Br)c1=O
InChIInChI=1S/C21H30Br3N3O9/c1-19(2,22)13(28)34-10-7-25-16(31)26(8-11-35-14(29)20(3,4)23)18(33)27(17(25)32)9-12-36-15(30)21(5,6)24/h7-12H2,1-6H3
InChIKeyLIYACTYJZKIRRK-UHFFFAOYSA-N
XLogP1.32
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate
CID 139909104
3-[hydroxy(dimethyl)silyl]propyl 2-bromo-2-methylpropanoate
CID 139211567
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl 2-bromo-2-methylpropanoate
CID 122506186
2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
CID 102204004
3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate
CID 146653245
2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate
CID 102025529
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
hydroxymethyl 2-bromo-2-methylpropanoate
CID 23575450
2-[2,4,6-trioxo-3,5-bis[2-[2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)butanoate
CID 139909149
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
CID 59095461

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate (CID 101380738) is 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCn1c(=O)n(CCOC(=O)C(C)(C)Br)c(=O)n(CCOC(=O)C(C)(C)Br)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is LIYACTYJZKIRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Br3N3O9/c1-19(2,22)13(28)34-10-7-25-16(31)26(8-11-35-14(29)20(3,4)23)18(33)27(17(25)32)9-12-36-15(30)21(5,6)24/h7-12H2,1-6H3.
What are the key properties of 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate?
2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 708.19 g/mol, XLogP of 1.32, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 101380738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).