2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium

C21H38BrN2O8+ — CID 129148850

IUPAC2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium
SMILESCOC(=O)C(C)(C)CC(CCC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)O)C(=O)NCCO
InChIInChI=1S/C21H37BrN2O8/c1-20(2,18(29)31-6)13-15(17(28)23-9-11-25)7-8-21(3,22)19(30)32-12-10-24(4,5)14-16(26)27/h15,25H,7-14H2,1-6H3,(H-,23,26,27,28)/p+1
InChIKeyJDYGUTJQJOAZKV-UHFFFAOYSA-O
MW526.45 g/mol
LogP0.94
Rot. Bonds15

About 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium

2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium (PubChem CID 129148850) has the molecular formula C21H38BrN2O8+ and a molecular weight of 526.45 g/mol. Its IUPAC name is 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium
PubChem CID129148850
Molecular FormulaC21H38BrN2O8+
Molecular Weight526.45 g/mol
Exact Mass525.18
IUPAC Name2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium
SMILESCOC(=O)C(C)(C)CC(CCC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)O)C(=O)NCCO
InChIInChI=1S/C21H37BrN2O8/c1-20(2,18(29)31-6)13-15(17(28)23-9-11-25)7-8-21(3,22)19(30)32-12-10-24(4,5)14-16(26)27/h15,25H,7-14H2,1-6H3,(H-,23,26,27,28)/p+1
InChIKeyJDYGUTJQJOAZKV-UHFFFAOYSA-O
XLogP0.94
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium (CID 129148850) is 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium is COC(=O)C(C)(C)CC(CCC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)O)C(=O)NCCO.
What is the InChIKey of 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium?
The InChIKey is JDYGUTJQJOAZKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37BrN2O8/c1-20(2,18(29)31-6)13-15(17(28)23-9-11-25)7-8-21(3,22)19(30)32-12-10-24(4,5)14-16(26)27/h15,25H,7-14H2,1-6H3,(H-,23,26,27,28)/p+1.
What are the key properties of 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium?
2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium has a molecular weight of 526.45 g/mol, XLogP of 0.94, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 129148850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).