[1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide

C26H48BrNO — CID 158726562

IUPAC[1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide
SMILESCCCCCCCCCCCC(CC(=O)C12CC3CC(CC(C3)C1)C2)[NH+](C)C.[Br-]
InChIInChI=1S/C26H47NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-24(27(2)3)17-25(28)26-18-21-14-22(19-26)16-23(15-21)20-26;/h21-24H,4-20H2,1-3H3;1H
InChIKeyIKONLTRHPFIXAA-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.60
Rot. Bonds14

About [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide

[1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide (PubChem CID 158726562) has the molecular formula C26H48BrNO and a molecular weight of 470.58 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide
PubChem CID158726562
Molecular FormulaC26H48BrNO
Molecular Weight470.58 g/mol
Exact Mass469.29
IUPAC Name[1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide
SMILESCCCCCCCCCCCC(CC(=O)C12CC3CC(CC(C3)C1)C2)[NH+](C)C.[Br-]
InChIInChI=1S/C26H47NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-24(27(2)3)17-25(28)26-18-21-14-22(19-26)16-23(15-21)20-26;/h21-24H,4-20H2,1-3H3;1H
InChIKeyIKONLTRHPFIXAA-UHFFFAOYSA-N
XLogP2.60
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide?
The IUPAC name of [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide (CID 158726562) is [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide.
What is the SMILES notation for [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide?
The canonical SMILES for [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide is CCCCCCCCCCCC(CC(=O)C12CC3CC(CC(C3)C1)C2)[NH+](C)C.[Br-].
What is the InChIKey of [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide?
The InChIKey is IKONLTRHPFIXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-24(27(2)3)17-25(28)26-18-21-14-22(19-26)16-23(15-21)20-26;/h21-24H,4-20H2,1-3H3;1H.
What are the key properties of [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide?
[1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide has a molecular weight of 470.58 g/mol, XLogP of 2.60, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide is sourced from PubChem (CID 158726562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).