8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid

C36H54N2O4 — CID 171854341

IUPAC8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCC(=O)O)C2=O
InChIInChI=1S/C36H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-27-37-32-26-25-31-34-29(32)22-21-23-30(34)35(41)38(36(31)42)28-20-17-14-15-18-24-33(39)40/h21-23,25-26,37H,2-20,24,27-28H2,1H3,(H,39,40)
InChIKeyPLNLNXSLWUIOSX-UHFFFAOYSA-N
MW578.84 g/mol
LogP9.75
Rot. Bonds24

About 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid

8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid (PubChem CID 171854341) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
PubChem CID171854341
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Name8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCC(=O)O)C2=O
InChIInChI=1S/C36H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-27-37-32-26-25-31-34-29(32)22-21-23-30(34)35(41)38(36(31)42)28-20-17-14-15-18-24-33(39)40/h21-23,25-26,37H,2-20,24,27-28H2,1H3,(H,39,40)
InChIKeyPLNLNXSLWUIOSX-UHFFFAOYSA-N
XLogP9.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 59.75
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'}

Analyze 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid with MolForge

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Related Compounds

10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
CID 155537473
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020

Frequently Asked Questions

What is the IUPAC name of 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid?
The IUPAC name of 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid (CID 171854341) is 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid.
What is the SMILES notation for 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid?
The canonical SMILES for 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid is CCCCCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCC(=O)O)C2=O.
What is the InChIKey of 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid?
The InChIKey is PLNLNXSLWUIOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-27-37-32-26-25-31-34-29(32)22-21-23-30(34)35(41)38(36(31)42)28-20-17-14-15-18-24-33(39)40/h21-23,25-26,37H,2-20,24,27-28H2,1H3,(H,39,40).
What are the key properties of 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid?
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid has a molecular weight of 578.84 g/mol, XLogP of 9.75, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid is sourced from PubChem (CID 171854341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).