decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide

C26H48BrNO2 — CID 10096925

IUPACdecyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide
SMILESCCCCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-]
InChIInChI=1S/C26H48NO2.BrH/c1-4-5-6-7-8-9-10-11-14-27(2,3)15-12-13-26(29-21-28)24-17-22-16-23(19-24)20-25(26)18-22;/h21-25H,4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyUFYVPOFBNYGCRQ-UHFFFAOYSA-M
MW486.58 g/mol
LogP3.36
Rot. Bonds15

About decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide

decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide (PubChem CID 10096925) has the molecular formula C26H48BrNO2 and a molecular weight of 486.58 g/mol. Its IUPAC name is decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide.

Molecular Properties

Compound Namedecyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide
PubChem CID10096925
Molecular FormulaC26H48BrNO2
Molecular Weight486.58 g/mol
Exact Mass485.29
IUPAC Namedecyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide
SMILESCCCCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-]
InChIInChI=1S/C26H48NO2.BrH/c1-4-5-6-7-8-9-10-11-14-27(2,3)15-12-13-26(29-21-28)24-17-22-16-23(19-24)20-25(26)18-22;/h21-25H,4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyUFYVPOFBNYGCRQ-UHFFFAOYSA-M
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium
CID 10096926
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide
CID 10340216
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-propylazanium
CID 10340217
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide
CID 10411832
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-octylazanium
CID 10411833
[2-[3-(1-Methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide
CID 10551954
[2-[3-(1-Methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate
CID 10551955
[2-[3-(Dimethylamino)propyl]-2-adamantyl] propanoate
CID 10565678
3-(2-Acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide
CID 10623387
3-(2-Acetyloxy-2-adamantyl)propyl-diethyl-methylazanium
CID 10623388
[2-[3-(Diethylamino)propyl]-2-adamantyl] acetate
CID 10709892
[2-(3-Piperidin-1-ylpropyl)-2-adamantyl] acetate
CID 10734406

Frequently Asked Questions

What is the IUPAC name of decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide?
The IUPAC name of decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide (CID 10096925) is decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide.
What is the SMILES notation for decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide?
The canonical SMILES for decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide is CCCCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-].
What is the InChIKey of decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide?
The InChIKey is UFYVPOFBNYGCRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H48NO2.BrH/c1-4-5-6-7-8-9-10-11-14-27(2,3)15-12-13-26(29-21-28)24-17-22-16-23(19-24)20-25(26)18-22;/h21-25H,4-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide?
decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide has a molecular weight of 486.58 g/mol, XLogP of 3.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide is sourced from PubChem (CID 10096925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).