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

C26H48NO2+ — CID 10096926

IUPACdecyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H48NO2/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/q+1
InChIKeyZQLIEVAMQOTMIX-UHFFFAOYSA-N
MW406.68 g/mol
LogP6.35
Rot. Bonds15

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

decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium (PubChem CID 10096926) has the molecular formula C26H48NO2+ and a molecular weight of 406.68 g/mol. Its IUPAC name is decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium
PubChem CID10096926
Molecular FormulaC26H48NO2+
Molecular Weight406.68 g/mol
Exact Mass406.37
IUPAC Namedecyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H48NO2/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/q+1
InChIKeyZQLIEVAMQOTMIX-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.35
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 bromide
CID 10096925
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?
The IUPAC name of decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium (CID 10096926) is decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium.
What is the SMILES notation for decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium?
The canonical SMILES for decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium is CCCCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.
What is the InChIKey of decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium?
The InChIKey is ZQLIEVAMQOTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48NO2/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/q+1.
What are the key properties of decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium?
decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium has a molecular weight of 406.68 g/mol, XLogP of 6.35, 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 is sourced from PubChem (CID 10096926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).