1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide

C16H28BrNO2 — CID 46786468

IUPAC1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide
SMILESCOC(=O)C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C16H28NO2.BrH/c1-17(2,10-15(18)19-3)11-16-7-12-4-13(8-16)6-14(5-12)9-16;/h12-14H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyOALFOOBFZAFEGL-UHFFFAOYSA-M
MW346.31 g/mol
LogP-0.54
Rot. Bonds4

About 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide

1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide (PubChem CID 46786468) has the molecular formula C16H28BrNO2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide.

Molecular Properties

Compound Name1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide
PubChem CID46786468
Molecular FormulaC16H28BrNO2
Molecular Weight346.31 g/mol
Exact Mass345.13
IUPAC Name1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide
SMILESCOC(=O)C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C16H28NO2.BrH/c1-17(2,10-15(18)19-3)11-16-7-12-4-13(8-16)6-14(5-12)9-16;/h12-14H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyOALFOOBFZAFEGL-UHFFFAOYSA-M
XLogP-0.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide?
The IUPAC name of 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide (CID 46786468) is 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide.
What is the SMILES notation for 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide?
The canonical SMILES for 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide is COC(=O)C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide?
The InChIKey is OALFOOBFZAFEGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NO2.BrH/c1-17(2,10-15(18)19-3)11-16-7-12-4-13(8-16)6-14(5-12)9-16;/h12-14H,4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide?
1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide has a molecular weight of 346.31 g/mol, XLogP of -0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl-(2-methoxy-2-oxoethyl)-dimethylazanium bromide is sourced from PubChem (CID 46786468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).