decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide

C21H33BrN2O2 — CID 45048265

IUPACdecyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide
SMILESCCCCCCCCCC[N+](C)(C)CN1C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C21H33N2O2.BrH/c1-4-5-6-7-8-9-10-13-16-23(2,3)17-22-20(24)18-14-11-12-15-19(18)21(22)25;/h11-12,14-15H,4-10,13,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyXQANVKUPKHVLNY-UHFFFAOYSA-M
MW425.41 g/mol
LogP1.46
Rot. Bonds11

About decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide

decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide (PubChem CID 45048265) has the molecular formula C21H33BrN2O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide.

Molecular Properties

Compound Namedecyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide
PubChem CID45048265
Molecular FormulaC21H33BrN2O2
Molecular Weight425.41 g/mol
Exact Mass424.17
IUPAC Namedecyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide
SMILESCCCCCCCCCC[N+](C)(C)CN1C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C21H33N2O2.BrH/c1-4-5-6-7-8-9-10-13-16-23(2,3)17-22-20(24)18-14-11-12-15-19(18)21(22)25;/h11-12,14-15H,4-10,13,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyXQANVKUPKHVLNY-UHFFFAOYSA-M
XLogP1.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
CID 10099667
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
CID 154096403
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
hexyl-[3-[18-[3-[hexyl(dimethyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl]-dimethylazanium
CID 22461843
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
(1,3-dioxoisoindol-2-yl)methyl-triethylazanium;hydrobromide
CID 126959212
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537

Frequently Asked Questions

What is the IUPAC name of decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide?
The IUPAC name of decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide (CID 45048265) is decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide.
What is the SMILES notation for decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide?
The canonical SMILES for decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide is CCCCCCCCCC[N+](C)(C)CN1C(=O)c2ccccc2C1=O.[Br-].
What is the InChIKey of decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide?
The InChIKey is XQANVKUPKHVLNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H33N2O2.BrH/c1-4-5-6-7-8-9-10-13-16-23(2,3)17-22-20(24)18-14-11-12-15-19(18)21(22)25;/h11-12,14-15H,4-10,13,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide?
decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide has a molecular weight of 425.41 g/mol, XLogP of 1.46, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide is sourced from PubChem (CID 45048265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).