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

C37H42N4O4+2 — CID 46888340

IUPAC3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C37H42N4O4/c1-40(2,22-9-20-38-34(42)28-16-5-12-26-13-6-17-29(32(26)28)35(38)43)24-11-25-41(3,4)23-10-21-39-36(44)30-18-7-14-27-15-8-19-31(33(27)30)37(39)45/h5-8,12-19H,9-11,20-25H2,1-4H3/q+2
InChIKeyCWCLKFGIPSIBGF-UHFFFAOYSA-N
MW606.77 g/mol
LogP5.21
Rot. Bonds12

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

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium (PubChem CID 46888340) has the molecular formula C37H42N4O4+2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
PubChem CID46888340
Molecular FormulaC37H42N4O4+2
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C37H42N4O4/c1-40(2,22-9-20-38-34(42)28-16-5-12-26-13-6-17-29(32(26)28)35(38)43)24-11-25-41(3,4)23-10-21-39-36(44)30-18-7-14-27-15-8-19-31(33(27)30)37(39)45/h5-8,12-19H,9-11,20-25H2,1-4H3/q+2
InChIKeyCWCLKFGIPSIBGF-UHFFFAOYSA-N
XLogP5.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
[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-[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
3-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]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-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
CID 176556748
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
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-trimethylazanium
CID 19927294
2-[3-[bis(trimethylsilyl)amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 67079769
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium (CID 46888340) is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium.
What is the SMILES notation for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The canonical SMILES for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium is C[N+](C)(CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The InChIKey is CWCLKFGIPSIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-40(2,22-9-20-38-34(42)28-16-5-12-26-13-6-17-29(32(26)28)35(38)43)24-11-25-41(3,4)23-10-21-39-36(44)30-18-7-14-27-15-8-19-31(33(27)30)37(39)45/h5-8,12-19H,9-11,20-25H2,1-4H3/q+2.
What are the key properties of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium?
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium has a molecular weight of 606.77 g/mol, XLogP of 5.21, 12 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-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium is sourced from PubChem (CID 46888340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).