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

C19H34BrNO2 — CID 10340216

IUPAC3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide
SMILESCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-]
InChIInChI=1S/C19H34NO2.BrH/c1-4-7-20(2,3)8-5-6-19(22-14-21)17-10-15-9-16(12-17)13-18(19)11-15;/h14-18H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyPKURCBALBZRHJL-UHFFFAOYSA-M
MW388.39 g/mol
LogP0.62
Rot. Bonds8

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

3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide (PubChem CID 10340216) has the molecular formula C19H34BrNO2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide.

Molecular Properties

Compound Name3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide
PubChem CID10340216
Molecular FormulaC19H34BrNO2
Molecular Weight388.39 g/mol
Exact Mass387.18
IUPAC Name3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide
SMILESCCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-]
InChIInChI=1S/C19H34NO2.BrH/c1-4-7-20(2,3)8-5-6-19(22-14-21)17-10-15-9-16(12-17)13-18(19)11-15;/h14-18H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyPKURCBALBZRHJL-UHFFFAOYSA-M
XLogP0.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
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 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide?
The IUPAC name of 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide (CID 10340216) is 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide.
What is the SMILES notation for 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide?
The canonical SMILES for 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide is CCC[N+](C)(C)CCCC1(OC=O)C2CC3CC(C2)CC1C3.[Br-].
What is the InChIKey of 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide?
The InChIKey is PKURCBALBZRHJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34NO2.BrH/c1-4-7-20(2,3)8-5-6-19(22-14-21)17-10-15-9-16(12-17)13-18(19)11-15;/h14-18H,4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide?
3-(2-formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide has a molecular weight of 388.39 g/mol, XLogP of 0.62, 8 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-propylazanium bromide is sourced from PubChem (CID 10340216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).