11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid

C30H42N2O4 — CID 171854367

IUPAC11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
SMILESCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCC(=O)O)C2=O
InChIInChI=1S/C30H42N2O4/c1-2-3-4-10-13-21-31-26-20-19-25-28-23(26)16-15-17-24(28)29(35)32(30(25)36)22-14-11-8-6-5-7-9-12-18-27(33)34/h15-17,19-20,31H,2-14,18,21-22H2,1H3,(H,33,34)
InChIKeyUWZPQCJNNNHOBG-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.41
Rot. Bonds18

About 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid

11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid (PubChem CID 171854367) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid.

Molecular Properties

Compound Name11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
PubChem CID171854367
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
SMILESCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCC(=O)O)C2=O
InChIInChI=1S/C30H42N2O4/c1-2-3-4-10-13-21-31-26-20-19-25-28-23(26)16-15-17-24(28)29(35)32(30(25)36)22-14-11-8-6-5-7-9-12-18-27(33)34/h15-17,19-20,31H,2-14,18,21-22H2,1H3,(H,33,34)
InChIKeyUWZPQCJNNNHOBG-UHFFFAOYSA-N
XLogP7.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.41
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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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
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
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
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 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid?
The IUPAC name of 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid (CID 171854367) is 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid.
What is the SMILES notation for 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid?
The canonical SMILES for 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid is CCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCC(=O)O)C2=O.
What is the InChIKey of 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid?
The InChIKey is UWZPQCJNNNHOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-2-3-4-10-13-21-31-26-20-19-25-28-23(26)16-15-17-24(28)29(35)32(30(25)36)22-14-11-8-6-5-7-9-12-18-27(33)34/h15-17,19-20,31H,2-14,18,21-22H2,1H3,(H,33,34).
What are the key properties of 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid?
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid has a molecular weight of 494.68 g/mol, XLogP of 7.41, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid is sourced from PubChem (CID 171854367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).