[6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide

C40H48Br2N4O4 — CID 70683077

IUPAC[6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide
SMILESBr.CN(C)C(CCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-]
InChIInChI=1S/C40H47N4O4.2BrH/c1-41(2)30(19-12-24-42-37(45)31-20-8-14-28-15-9-21-32(35(28)31)38(42)46)18-6-5-7-26-44(3,4)27-13-25-43-39(47)33-22-10-16-29-17-11-23-34(36(29)33)40(43)48;;/h8-11,14-17,20-23,30H,5-7,12-13,18-19,24-27H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyHQPMUSQXQSLJAK-UHFFFAOYSA-M
MW808.66 g/mol
LogP4.20
Rot. Bonds15

About [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide

[6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide (PubChem CID 70683077) has the molecular formula C40H48Br2N4O4 and a molecular weight of 808.66 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide
PubChem CID70683077
Molecular FormulaC40H48Br2N4O4
Molecular Weight808.66 g/mol
Exact Mass806.20
IUPAC Name[6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide
SMILESBr.CN(C)C(CCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-]
InChIInChI=1S/C40H47N4O4.2BrH/c1-41(2)30(19-12-24-42-37(45)31-20-8-14-28-15-9-21-32(35(28)31)38(42)46)18-6-5-7-26-44(3,4)27-13-25-43-39(47)33-22-10-16-29-17-11-23-34(36(29)33)40(43)48;;/h8-11,14-17,20-23,30H,5-7,12-13,18-19,24-27H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyHQPMUSQXQSLJAK-UHFFFAOYSA-M
XLogP4.20
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.66
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide with MolForge

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Related Compounds

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
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
CID 10099667
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
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
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
methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate
CID 10639819
2-[3-[bis(trimethylsilyl)amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 67079769

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide?
The IUPAC name of [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) is [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide.
What is the SMILES notation for [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide?
The canonical SMILES for [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide is Br.CN(C)C(CCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].
What is the InChIKey of [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide?
The InChIKey is HQPMUSQXQSLJAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H47N4O4.2BrH/c1-41(2)30(19-12-24-42-37(45)31-20-8-14-28-15-9-21-32(35(28)31)38(42)46)18-6-5-7-26-44(3,4)27-13-25-43-39(47)33-22-10-16-29-17-11-23-34(36(29)33)40(43)48;;/h8-11,14-17,20-23,30H,5-7,12-13,18-19,24-27H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide?
[6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide has a molecular weight of 808.66 g/mol, XLogP of 4.20, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(1,3-dioxobenzo[de]isoquinolin-2-yl)nonyl]-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium;bromide;hydrobromide is sourced from PubChem (CID 70683077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).