1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate

C30H54Br2N2O10 — CID 21025004

About 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate

1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate (PubChem CID 21025004) has the molecular formula C30H54Br2N2O10 and a molecular weight of 762.57 g/mol. Its IUPAC name is 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate
• PubChem CID: 21025004
• Molecular Formula: C30H54Br2N2O10
• Molecular Weight: 762.57 g/mol
• Exact Mass: 760.21
• IUPAC Name: 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate
• SMILES: CN(C)CCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCOCCOCCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCN(C)C
• InChI: InChI=1S/C30H54Br2N2O10/c1-27(2,21-29(5,31)25(37)41-13-11-33(7)8)23(35)43-19-17-39-15-16-40-18-20-44-24(36)28(3,4)22-30(6,32)26(38)42-14-12-34(9)10/h11-22H2,1-10H3
• InChIKey: JDWUIAYEQWSLIN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 130.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate?

The IUPAC name of 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate (CID 21025004) is 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate.

What is the SMILES notation for 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate?

The canonical SMILES for 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate is CN(C)CCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCOCCOCCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCN(C)C.

What is the InChIKey of 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate?

The InChIKey is JDWUIAYEQWSLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54Br2N2O10/c1-27(2,21-29(5,31)25(37)41-13-11-33(7)8)23(35)43-19-17-39-15-16-40-18-20-44-24(36)28(3,4)22-30(6,32)26(38)42-14-12-34(9)10/h11-22H2,1-10H3.

What are the key properties of 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate?

1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate has a molecular weight of 762.57 g/mol, XLogP of 3.46, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[2-[4-bromo-5-[2-(dimethylamino)ethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] 5-O-[2-(dimethylamino)ethyl] 4-bromo-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 21025004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).