10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid

C34H50N2O4 — CID 171854376

IUPAC10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
SMILESCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCC(=O)O)C2=O
InChIInChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-11-14-17-25-35-30-24-23-29-32-27(30)20-19-21-28(32)33(39)36(34(29)40)26-18-15-12-9-10-13-16-22-31(37)38/h19-21,23-24,35H,2-18,22,25-26H2,1H3,(H,37,38)
InChIKeyJBFAAROVCAYHLX-UHFFFAOYSA-N
MW550.78 g/mol
LogP8.97
Rot. Bonds22

About 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid

10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid (PubChem CID 171854376) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid.

Molecular Properties

Compound Name10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
PubChem CID171854376
Molecular FormulaC34H50N2O4
Molecular Weight550.78 g/mol
Exact Mass550.38
IUPAC Name10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
SMILESCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCC(=O)O)C2=O
InChIInChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-11-14-17-25-35-30-24-23-29-32-27(30)20-19-21-28(32)33(39)36(34(29)40)26-18-15-12-9-10-13-16-22-31(37)38/h19-21,23-24,35H,2-18,22,25-26H2,1H3,(H,37,38)
InChIKeyJBFAAROVCAYHLX-UHFFFAOYSA-N
XLogP8.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid?
The IUPAC name of 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid (CID 171854376) is 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid.
What is the SMILES notation for 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid?
The canonical SMILES for 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid is CCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCC(=O)O)C2=O.
What is the InChIKey of 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid?
The InChIKey is JBFAAROVCAYHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-11-14-17-25-35-30-24-23-29-32-27(30)20-19-21-28(32)33(39)36(34(29)40)26-18-15-12-9-10-13-16-22-31(37)38/h19-21,23-24,35H,2-18,22,25-26H2,1H3,(H,37,38).
What are the key properties of 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid?
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid has a molecular weight of 550.78 g/mol, XLogP of 8.97, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid is sourced from PubChem (CID 171854376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).