3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide

C25H43Br2N3O2 — CID 10099667

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIInChI=1S/C25H43N3O2.2BrH/c1-6-28(7-2,8-3)21-14-10-9-13-19-27(4,5)20-15-18-26-24(29)22-16-11-12-17-23(22)25(26)30;;/h11-12,16-17H,6-10,13-15,18-21H2,1-5H3;2*1H/q+2;;/p-2
InChIKeySJMRBEHTWWXZHL-UHFFFAOYSA-L
MW577.45 g/mol
LogP-1.81
Rot. Bonds14

About 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide

3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide (PubChem CID 10099667) has the molecular formula C25H43Br2N3O2 and a molecular weight of 577.45 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
PubChem CID10099667
Molecular FormulaC25H43Br2N3O2
Molecular Weight577.45 g/mol
Exact Mass575.17
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIInChI=1S/C25H43N3O2.2BrH/c1-6-28(7-2,8-3)21-14-10-9-13-19-27(4,5)20-15-18-26-24(29)22-16-11-12-17-23(22)25(26)30;;/h11-12,16-17H,6-10,13-15,18-21H2,1-5H3;2*1H/q+2;;/p-2
InChIKeySJMRBEHTWWXZHL-UHFFFAOYSA-L
XLogP-1.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.45
LogP ≤ 5-1.81
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

5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
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-hexadecyl-dimethylazanium
CID 19834288
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
4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
CID 10102249
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide
CID 45048265
3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide
CID 170900600
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
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
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide (CID 10099667) is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide is CC[N+](CC)(CC)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-].
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide?
The InChIKey is SJMRBEHTWWXZHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H43N3O2.2BrH/c1-6-28(7-2,8-3)21-14-10-9-13-19-27(4,5)20-15-18-26-24(29)22-16-11-12-17-23(22)25(26)30;;/h11-12,16-17H,6-10,13-15,18-21H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide?
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide has a molecular weight of 577.45 g/mol, XLogP of -1.81, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide is sourced from PubChem (CID 10099667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).