[2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide

C25H46BrNO2 — CID 88775089

IUPAC[2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide
SMILESCCCCCCCCCC[N+](C)(C)C(CC12CC3CC(CC(C3)C1)C2)C(=O)O.[Br-]
InChIInChI=1S/C25H45NO2.BrH/c1-4-5-6-7-8-9-10-11-12-26(2,3)23(24(27)28)19-25-16-20-13-21(17-25)15-22(14-20)18-25;/h20-23H,4-19H2,1-3H3;1H
InChIKeyZNEJUYAWPOPMIO-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.27
Rot. Bonds13

About [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide

[2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide (PubChem CID 88775089) has the molecular formula C25H46BrNO2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide.

Molecular Properties

Compound Name[2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide
PubChem CID88775089
Molecular FormulaC25H46BrNO2
Molecular Weight472.55 g/mol
Exact Mass471.27
IUPAC Name[2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide
SMILESCCCCCCCCCC[N+](C)(C)C(CC12CC3CC(CC(C3)C1)C2)C(=O)O.[Br-]
InChIInChI=1S/C25H45NO2.BrH/c1-4-5-6-7-8-9-10-11-12-26(2,3)23(24(27)28)19-25-16-20-13-21(17-25)15-22(14-20)18-25;/h20-23H,4-19H2,1-3H3;1H
InChIKeyZNEJUYAWPOPMIO-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide
CID 88830585
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
(adamantane-1-carbonylamino)-dimethyl-tridecylazanium
CID 70587165
[1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium
CID 151152217
1-(1-adamantyl)nonan-2-one
CID 114966533
2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70628153
(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide
CID 70586206
1-hexyladamantane
CID 585171
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
(adamantane-1-carbonylamino)-dodecyl-diethylazanium
CID 70586459
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide?
The IUPAC name of [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide (CID 88775089) is [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide.
What is the SMILES notation for [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide?
The canonical SMILES for [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide is CCCCCCCCCC[N+](C)(C)C(CC12CC3CC(CC(C3)C1)C2)C(=O)O.[Br-].
What is the InChIKey of [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide?
The InChIKey is ZNEJUYAWPOPMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2.BrH/c1-4-5-6-7-8-9-10-11-12-26(2,3)23(24(27)28)19-25-16-20-13-21(17-25)15-22(14-20)18-25;/h20-23H,4-19H2,1-3H3;1H.
What are the key properties of [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide?
[2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide has a molecular weight of 472.55 g/mol, XLogP of 3.27, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide is sourced from PubChem (CID 88775089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).