1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide

C13H21BrN2O4 — CID 87076146

IUPAC1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
SMILESCCCCOC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C13H21N2O4.BrH/c1-5-6-9-19-12(17)13(2,11(16)18-4)15-8-7-14(3)10-15;/h7-8,10H,5-6,9H2,1-4H3;1H/q+1;/p-1
InChIKeyGEQPJGPAYZDMDJ-UHFFFAOYSA-M
MW349.23 g/mol
LogP-2.45
Rot. Bonds6

About 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide

1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide (PubChem CID 87076146) has the molecular formula C13H21BrN2O4 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide.

Molecular Properties

Compound Name1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
PubChem CID87076146
Molecular FormulaC13H21BrN2O4
Molecular Weight349.23 g/mol
Exact Mass348.07
IUPAC Name1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
SMILESCCCCOC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C13H21N2O4.BrH/c1-5-6-9-19-12(17)13(2,11(16)18-4)15-8-7-14(3)10-15;/h7-8,10H,5-6,9H2,1-4H3;1H/q+1;/p-1
InChIKeyGEQPJGPAYZDMDJ-UHFFFAOYSA-M
XLogP-2.45
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
CID 87076327
1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076110
1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076287
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
CID 90091614
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
undecyl 2-bromo-2-methylpropanoate
CID 87551125
methyl 2-methoxy-2-methylhexanoate
CID 91619299
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide?
The IUPAC name of 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide (CID 87076146) is 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide.
What is the SMILES notation for 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide?
The canonical SMILES for 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide is CCCCOC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide?
The InChIKey is GEQPJGPAYZDMDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O4.BrH/c1-5-6-9-19-12(17)13(2,11(16)18-4)15-8-7-14(3)10-15;/h7-8,10H,5-6,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide?
1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide has a molecular weight of 349.23 g/mol, XLogP of -2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide is sourced from PubChem (CID 87076146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).