3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide

C24H44BrNO2 — CID 10411832

IUPAC3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide
SMILESCCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-]
InChIInChI=1S/C24H44NO2.BrH/c1-4-5-6-7-8-9-12-25(2,3)13-10-11-24(27-19-26)22-15-20-14-21(17-22)18-23(24)16-20;/h19-23H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyPZZMMTMVYHRDQC-UHFFFAOYSA-M
MW458.53 g/mol
LogP2.58
Rot. Bonds13

About 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide

3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide (PubChem CID 10411832) has the molecular formula C24H44BrNO2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide.

Molecular Properties

Compound Name3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide
PubChem CID10411832
Molecular FormulaC24H44BrNO2
Molecular Weight458.53 g/mol
Exact Mass457.26
IUPAC Name3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide
SMILESCCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-]
InChIInChI=1S/C24H44NO2.BrH/c1-4-5-6-7-8-9-12-25(2,3)13-10-11-24(27-19-26)22-15-20-14-21(17-22)18-23(24)16-20;/h19-23H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyPZZMMTMVYHRDQC-UHFFFAOYSA-M
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.58
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
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
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 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide?
The IUPAC name of 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide (CID 10411832) is 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide.
What is the SMILES notation for 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide?
The canonical SMILES for 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide is CCCCCCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-].
What is the InChIKey of 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide?
The InChIKey is PZZMMTMVYHRDQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44NO2.BrH/c1-4-5-6-7-8-9-12-25(2,3)13-10-11-24(27-19-26)22-15-20-14-21(17-22)18-23(24)16-20;/h19-23H,4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide?
3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide has a molecular weight of 458.53 g/mol, XLogP of 2.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide is sourced from PubChem (CID 10411832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).