3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide

C46H60Br2N4O4 — CID 46888353

IUPAC3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIInChI=1S/C46H60N4O4.2BrH/c1-49(2,33-19-29-47-43(51)37-25-15-21-35-22-16-26-38(41(35)37)44(47)52)31-13-11-9-7-5-6-8-10-12-14-32-50(3,4)34-20-30-48-45(53)39-27-17-23-36-24-18-28-40(42(36)39)46(48)54;;/h15-18,21-28H,5-14,19-20,29-34H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyMFONEYURMMGWKS-UHFFFAOYSA-L
MW892.82 g/mol
LogP2.73
Rot. Bonds21

About 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide (PubChem CID 46888353) has the molecular formula C46H60Br2N4O4 and a molecular weight of 892.82 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
PubChem CID46888353
Molecular FormulaC46H60Br2N4O4
Molecular Weight892.82 g/mol
Exact Mass890.30
IUPAC Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIInChI=1S/C46H60N4O4.2BrH/c1-49(2,33-19-29-47-43(51)37-25-15-21-35-22-16-26-38(41(35)37)44(47)52)31-13-11-9-7-5-6-8-10-12-14-32-50(3,4)34-20-30-48-45(53)39-27-17-23-36-24-18-28-40(42(36)39)46(48)54;;/h15-18,21-28H,5-14,19-20,29-34H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyMFONEYURMMGWKS-UHFFFAOYSA-L
XLogP2.73
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500892.82
LogP ≤ 52.73
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'}

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Related Compounds

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
[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
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-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-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
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-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
[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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide?
The IUPAC name of 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) is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide?
The canonical SMILES for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide is C[N+](C)(CCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-].
What is the InChIKey of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide?
The InChIKey is MFONEYURMMGWKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H60N4O4.2BrH/c1-49(2,33-19-29-47-43(51)37-25-15-21-35-22-16-26-38(41(35)37)44(47)52)31-13-11-9-7-5-6-8-10-12-14-32-50(3,4)34-20-30-48-45(53)39-27-17-23-36-24-18-28-40(42(36)39)46(48)54;;/h15-18,21-28H,5-14,19-20,29-34H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide?
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide has a molecular weight of 892.82 g/mol, XLogP of 2.73, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide is sourced from PubChem (CID 46888353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).