3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C34H42Br2F6N4O4 — CID 10974912

IUPAC3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O.[Br-].[Br-]
InChIInChI=1S/C34H42F6N4O4.2BrH/c1-43(2,19-9-15-41-29(45)25-13-11-23(33(35,36)37)21-27(25)31(41)47)17-7-5-6-8-18-44(3,4)20-10-16-42-30(46)26-14-12-24(34(38,39)40)22-28(26)32(42)48;;/h11-14,21-22H,5-10,15-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyDYKQWXFMHIEISU-UHFFFAOYSA-L
MW844.53 g/mol
LogP0.12
Rot. Bonds15

About 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10974912) has the molecular formula C34H42Br2F6N4O4 and a molecular weight of 844.53 g/mol. Its IUPAC name is 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID10974912
Molecular FormulaC34H42Br2F6N4O4
Molecular Weight844.53 g/mol
Exact Mass842.15
IUPAC Name3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O.[Br-].[Br-]
InChIInChI=1S/C34H42F6N4O4.2BrH/c1-43(2,19-9-15-41-29(45)25-13-11-23(33(35,36)37)21-27(25)31(41)47)17-7-5-6-8-18-44(3,4)20-10-16-42-30(46)26-14-12-24(34(38,39)40)22-28(26)32(42)48;;/h11-14,21-22H,5-10,15-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyDYKQWXFMHIEISU-UHFFFAOYSA-L
XLogP0.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500844.53
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 10974912) is 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O.[Br-].[Br-].
What is the InChIKey of 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is DYKQWXFMHIEISU-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H42F6N4O4.2BrH/c1-43(2,19-9-15-41-29(45)25-13-11-23(33(35,36)37)21-27(25)31(41)47)17-7-5-6-8-18-44(3,4)20-10-16-42-30(46)26-14-12-24(34(38,39)40)22-28(26)32(42)48;;/h11-14,21-22H,5-10,15-20H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 844.53 g/mol, XLogP of 0.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 10974912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).