2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium

C15H27BrNO6+ — CID 118920758

IUPAC2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium
SMILESCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C15H26BrNO6/c1-14(2,12(20)22-6)10-15(3,16)13(21)23-8-7-17(4,5)9-11(18)19/h7-10H2,1-6H3/p+1
InChIKeyMHJGULGBOOWYRF-UHFFFAOYSA-O
MW397.29 g/mol
LogP1.43
Rot. Bonds9

About 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium

2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium (PubChem CID 118920758) has the molecular formula C15H27BrNO6+ and a molecular weight of 397.29 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium
PubChem CID118920758
Molecular FormulaC15H27BrNO6+
Molecular Weight397.29 g/mol
Exact Mass396.10
IUPAC Name2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium
SMILESCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C15H26BrNO6/c1-14(2,12(20)22-6)10-15(3,16)13(21)23-8-7-17(4,5)9-11(18)19/h7-10H2,1-6H3/p+1
InChIKeyMHJGULGBOOWYRF-UHFFFAOYSA-O
XLogP1.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium (CID 118920758) is 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium is COC(=O)C(C)(C)CC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)O.
What is the InChIKey of 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium?
The InChIKey is MHJGULGBOOWYRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26BrNO6/c1-14(2,12(20)22-6)10-15(3,16)13(21)23-8-7-17(4,5)9-11(18)19/h7-10H2,1-6H3/p+1.
What are the key properties of 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium?
2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium has a molecular weight of 397.29 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 118920758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).