8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid

C33H48N2O4 — CID 171854396

IUPAC8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
SMILESCCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCC(=O)O)C2=O
InChIInChI=1S/C33H48N2O4/c1-2-3-4-5-6-7-8-9-10-13-16-24-34-29-23-22-28-31-26(29)19-18-20-27(31)32(38)35(33(28)39)25-17-14-11-12-15-21-30(36)37/h18-20,22-23,34H,2-17,21,24-25H2,1H3,(H,36,37)
InChIKeyMCBQNCGFYKPENR-UHFFFAOYSA-N
MW536.76 g/mol
LogP8.58
Rot. Bonds21

About 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid

8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid (PubChem CID 171854396) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
PubChem CID171854396
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC Name8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
SMILESCCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCC(=O)O)C2=O
InChIInChI=1S/C33H48N2O4/c1-2-3-4-5-6-7-8-9-10-13-16-24-34-29-23-22-28-31-26(29)19-18-20-27(31)32(38)35(33(28)39)25-17-14-11-12-15-21-30(36)37/h18-20,22-23,34H,2-17,21,24-25H2,1H3,(H,36,37)
InChIKeyMCBQNCGFYKPENR-UHFFFAOYSA-N
XLogP8.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 58.58
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 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid?
The IUPAC name of 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid (CID 171854396) is 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid.
What is the SMILES notation for 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid?
The canonical SMILES for 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid is CCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCC(=O)O)C2=O.
What is the InChIKey of 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid?
The InChIKey is MCBQNCGFYKPENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O4/c1-2-3-4-5-6-7-8-9-10-13-16-24-34-29-23-22-28-31-26(29)19-18-20-27(31)32(38)35(33(28)39)25-17-14-11-12-15-21-30(36)37/h18-20,22-23,34H,2-17,21,24-25H2,1H3,(H,36,37).
What are the key properties of 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid?
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid has a molecular weight of 536.76 g/mol, XLogP of 8.58, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid is sourced from PubChem (CID 171854396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).