1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride

C12H25BrClNO2 — CID 24833436

IUPAC1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride
SMILESCC(C)CC(Br)C(=O)OCC(C)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C12H25BrNO2.ClH/c1-9(2)7-11(13)12(15)16-8-10(3)14(4,5)6;/h9-11H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyPXTCRNOYFNGMQF-UHFFFAOYSA-M
MW330.69 g/mol
LogP-0.56
Rot. Bonds6

About 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride

1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride (PubChem CID 24833436) has the molecular formula C12H25BrClNO2 and a molecular weight of 330.69 g/mol. Its IUPAC name is 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride.

Molecular Properties

Compound Name1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride
PubChem CID24833436
Molecular FormulaC12H25BrClNO2
Molecular Weight330.69 g/mol
Exact Mass329.08
IUPAC Name1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride
SMILESCC(C)CC(Br)C(=O)OCC(C)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C12H25BrNO2.ClH/c1-9(2)7-11(13)12(15)16-8-10(3)14(4,5)6;/h9-11H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyPXTCRNOYFNGMQF-UHFFFAOYSA-M
XLogP-0.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.69
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride?
The IUPAC name of 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride (CID 24833436) is 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride.
What is the SMILES notation for 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride?
The canonical SMILES for 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride is CC(C)CC(Br)C(=O)OCC(C)[N+](C)(C)C.[Cl-].
What is the InChIKey of 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride?
The InChIKey is PXTCRNOYFNGMQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25BrNO2.ClH/c1-9(2)7-11(13)12(15)16-8-10(3)14(4,5)6;/h9-11H,7-8H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride?
1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride has a molecular weight of 330.69 g/mol, XLogP of -0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium chloride is sourced from PubChem (CID 24833436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).