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

C12H25BrNO2+ — CID 24833437

IUPAC1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium
SMILESCC(C)CC(Br)C(=O)OCC(C)[N+](C)(C)C
InChIInChI=1S/C12H25BrNO2/c1-9(2)7-11(13)12(15)16-8-10(3)14(4,5)6/h9-11H,7-8H2,1-6H3/q+1
InChIKeyNFIXVLZXRFYQNC-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.43
Rot. Bonds6

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

1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium (PubChem CID 24833437) has the molecular formula C12H25BrNO2+ and a molecular weight of 295.24 g/mol. Its IUPAC name is 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium.

Molecular Properties

Compound Name1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium
PubChem CID24833437
Molecular FormulaC12H25BrNO2+
Molecular Weight295.24 g/mol
Exact Mass294.11
IUPAC Name1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium
SMILESCC(C)CC(Br)C(=O)OCC(C)[N+](C)(C)C
InChIInChI=1S/C12H25BrNO2/c1-9(2)7-11(13)12(15)16-8-10(3)14(4,5)6/h9-11H,7-8H2,1-6H3/q+1
InChIKeyNFIXVLZXRFYQNC-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.43
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?
The IUPAC name of 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium (CID 24833437) is 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium.
What is the SMILES notation for 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium?
The canonical SMILES for 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium is CC(C)CC(Br)C(=O)OCC(C)[N+](C)(C)C.
What is the InChIKey of 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium?
The InChIKey is NFIXVLZXRFYQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrNO2/c1-9(2)7-11(13)12(15)16-8-10(3)14(4,5)6/h9-11H,7-8H2,1-6H3/q+1.
What are the key properties of 1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium?
1-(2-bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium has a molecular weight of 295.24 g/mol, XLogP of 2.43, 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 is sourced from PubChem (CID 24833437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).