[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C44H58Br2N6O4 — CID 46887661

IUPAC[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCC(C)(CN1C(=O)c2cccc3cc(N)cc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cc(N)cc(c23)C1=O.[Br-].[Br-]
InChIInChI=1S/C44H58N6O4.2BrH/c1-43(2,25-47-39(51)33-17-13-15-29-21-31(45)23-35(37(29)33)41(47)53)27-49(5,6)19-11-9-10-12-20-50(7,8)28-44(3,4)26-48-40(52)34-18-14-16-30-22-32(46)24-36(38(30)34)42(48)54;;/h13-18,21-24H,9-12,19-20,25-28,45-46H2,1-8H3;2*1H/q+2;;/p-2
InChIKeySVUKPVLGFVWZIG-UHFFFAOYSA-L
MW894.79 g/mol
LogP0.82
Rot. Bonds15

About [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 46887661) has the molecular formula C44H58Br2N6O4 and a molecular weight of 894.79 g/mol. Its IUPAC name is [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID46887661
Molecular FormulaC44H58Br2N6O4
Molecular Weight894.79 g/mol
Exact Mass892.29
IUPAC Name[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCC(C)(CN1C(=O)c2cccc3cc(N)cc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cc(N)cc(c23)C1=O.[Br-].[Br-]
InChIInChI=1S/C44H58N6O4.2BrH/c1-43(2,25-47-39(51)33-17-13-15-29-21-31(45)23-35(37(29)33)41(47)53)27-49(5,6)19-11-9-10-12-20-50(7,8)28-44(3,4)26-48-40(52)34-18-14-16-30-22-32(46)24-36(38(30)34)42(48)54;;/h13-18,21-24H,9-12,19-20,25-28,45-46H2,1-8H3;2*1H/q+2;;/p-2
InChIKeySVUKPVLGFVWZIG-UHFFFAOYSA-L
XLogP0.82
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500894.79
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-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

Related Compounds

5-amino-2-(2-amino-2-methylpropyl)benzo[de]isoquinoline-1,3-dione
CID 174524735
[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 11828808
[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
CID 46887656
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
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione
CID 57338929
6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione
CID 67770205
[6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide
CID 70683077
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
CID 10150216
6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 10008790
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 12680923

Frequently Asked Questions

What is the IUPAC name of [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 46887661) is [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is CC(C)(CN1C(=O)c2cccc3cc(N)cc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cc(N)cc(c23)C1=O.[Br-].[Br-].
What is the InChIKey of [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is SVUKPVLGFVWZIG-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H58N6O4.2BrH/c1-43(2,25-47-39(51)33-17-13-15-29-21-31(45)23-35(37(29)33)41(47)53)27-49(5,6)19-11-9-10-12-20-50(7,8)28-44(3,4)26-48-40(52)34-18-14-16-30-22-32(46)24-36(38(30)34)42(48)54;;/h13-18,21-24H,9-12,19-20,25-28,45-46H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 894.79 g/mol, XLogP of 0.82, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 46887661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).