6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione

C42H52N6O10 — CID 167424763

IUPAC6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESNCCOCCOCCNc1ccc2c3c(cccc13)C(=O)N(CCOCCOCCc1cc(NCCOCCOCCN)c3cccc4c3c1C(=O)NC4=O)C2=O
InChIInChI=1S/C42H52N6O10/c43-10-16-54-22-24-56-18-12-45-34-8-7-33-37-29(34)3-2-6-32(37)41(51)48(42(33)52)14-20-58-26-21-53-15-9-28-27-35(46-13-19-57-25-23-55-17-11-44)30-4-1-5-31-38(30)36(28)40(50)47-39(31)49/h1-8,27,45-46H,9-26,43-44H2,(H,47,49,50)
InChIKeyKNSOYNUWDJWPOQ-UHFFFAOYSA-N
MW800.91 g/mol
LogP2.56
Rot. Bonds27

About 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione

6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 167424763) has the molecular formula C42H52N6O10 and a molecular weight of 800.91 g/mol. Its IUPAC name is 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID167424763
Molecular FormulaC42H52N6O10
Molecular Weight800.91 g/mol
Exact Mass800.37
IUPAC Name6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESNCCOCCOCCNc1ccc2c3c(cccc13)C(=O)N(CCOCCOCCc1cc(NCCOCCOCCN)c3cccc4c3c1C(=O)NC4=O)C2=O
InChIInChI=1S/C42H52N6O10/c43-10-16-54-22-24-56-18-12-45-34-8-7-33-37-29(34)3-2-6-32(37)41(51)48(42(33)52)14-20-58-26-21-53-15-9-28-27-35(46-13-19-57-25-23-55-17-11-44)30-4-1-5-31-38(30)36(28)40(50)47-39(31)49/h1-8,27,45-46H,9-26,43-44H2,(H,47,49,50)
InChIKeyKNSOYNUWDJWPOQ-UHFFFAOYSA-N
XLogP2.56
TPSA215.03 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 86275855
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 165150092
[2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid
CID 59903605
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 177308472
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
1-[2-(2-aminoethoxy)ethyl]benzo[cd]indol-2-one
CID 103482297
6-(2-aminoethylamino)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 11566147
N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide
CID 23521214

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione (CID 167424763) is 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione is NCCOCCOCCNc1ccc2c3c(cccc13)C(=O)N(CCOCCOCCc1cc(NCCOCCOCCN)c3cccc4c3c1C(=O)NC4=O)C2=O.
What is the InChIKey of 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is KNSOYNUWDJWPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O10/c43-10-16-54-22-24-56-18-12-45-34-8-7-33-37-29(34)3-2-6-32(37)41(51)48(42(33)52)14-20-58-26-21-53-15-9-28-27-35(46-13-19-57-25-23-55-17-11-44)30-4-1-5-31-38(30)36(28)40(50)47-39(31)49/h1-8,27,45-46H,9-26,43-44H2,(H,47,49,50).
What are the key properties of 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione?
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 800.91 g/mol, XLogP of 2.56, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 167424763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).