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

C33H43Br2F3N4O4 — CID 10963806

IUPAC3-(1,3-dioxoisoindol-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)c2ccccc2C1=O.[Br-].[Br-]
InChIInChI=1S/C33H43F3N4O4.2BrH/c1-39(2,21-11-17-37-29(41)25-13-7-8-14-26(25)30(37)42)19-9-5-6-10-20-40(3,4)22-12-18-38-31(43)27-16-15-24(33(34,35)36)23-28(27)32(38)44;;/h7-8,13-16,23H,5-6,9-12,17-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyQDLVZNSAESXCKX-UHFFFAOYSA-L
MW776.53 g/mol
LogP-0.90
Rot. Bonds15

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

3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10963806) has the molecular formula C33H43Br2F3N4O4 and a molecular weight of 776.53 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID10963806
Molecular FormulaC33H43Br2F3N4O4
Molecular Weight776.53 g/mol
Exact Mass774.16
IUPAC Name3-(1,3-dioxoisoindol-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)c2ccccc2C1=O.[Br-].[Br-]
InChIInChI=1S/C33H43F3N4O4.2BrH/c1-39(2,21-11-17-37-29(41)25-13-7-8-14-26(25)30(37)42)19-9-5-6-10-20-40(3,4)22-12-18-38-31(43)27-16-15-24(33(34,35)36)23-28(27)32(38)44;;/h7-8,13-16,23H,5-6,9-12,17-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyQDLVZNSAESXCKX-UHFFFAOYSA-L
XLogP-0.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.53
LogP ≤ 5-0.90
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-dioxoisoindol-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-dioxoisoindol-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-dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 10963806) is 3-(1,3-dioxoisoindol-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-dioxoisoindol-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-dioxoisoindol-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)c2ccccc2C1=O.[Br-].[Br-].
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is QDLVZNSAESXCKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H43F3N4O4.2BrH/c1-39(2,21-11-17-37-29(41)25-13-7-8-14-26(25)30(37)42)19-9-5-6-10-20-40(3,4)22-12-18-38-31(43)27-16-15-24(33(34,35)36)23-28(27)32(38)44;;/h7-8,13-16,23H,5-6,9-12,17-22H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 776.53 g/mol, XLogP of -0.90, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 10963806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).