12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid

C42H66N2O4 — CID 171854384

IUPAC12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
SMILESCCCCCCCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCCC(=O)O)C2=O
InChIInChI=1S/C42H66N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-33-43-38-32-31-37-40-35(38)28-27-29-36(40)41(47)44(42(37)48)34-26-23-20-17-14-15-18-21-24-30-39(45)46/h27-29,31-32,43H,2-26,30,33-34H2,1H3,(H,45,46)
InChIKeyRIWWMVZLSLBHSF-UHFFFAOYSA-N
MW663.00 g/mol
LogP12.09
Rot. Bonds30

About 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid

12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid (PubChem CID 171854384) has the molecular formula C42H66N2O4 and a molecular weight of 663.00 g/mol. Its IUPAC name is 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid.

Molecular Properties

Compound Name12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
PubChem CID171854384
Molecular FormulaC42H66N2O4
Molecular Weight663.00 g/mol
Exact Mass662.50
IUPAC Name12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
SMILESCCCCCCCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCCC(=O)O)C2=O
InChIInChI=1S/C42H66N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-33-43-38-32-31-37-40-35(38)28-27-29-36(40)41(47)44(42(37)48)34-26-23-20-17-14-15-18-21-24-30-39(45)46/h27-29,31-32,43H,2-26,30,33-34H2,1H3,(H,45,46)
InChIKeyRIWWMVZLSLBHSF-UHFFFAOYSA-N
XLogP12.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.00
LogP ≤ 512.09
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 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid?
The IUPAC name of 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid (CID 171854384) is 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid.
What is the SMILES notation for 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid?
The canonical SMILES for 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid is CCCCCCCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCCC(=O)O)C2=O.
What is the InChIKey of 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid?
The InChIKey is RIWWMVZLSLBHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-33-43-38-32-31-37-40-35(38)28-27-29-36(40)41(47)44(42(37)48)34-26-23-20-17-14-15-18-21-24-30-39(45)46/h27-29,31-32,43H,2-26,30,33-34H2,1H3,(H,45,46).
What are the key properties of 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid?
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid has a molecular weight of 663.00 g/mol, XLogP of 12.09, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid is sourced from PubChem (CID 171854384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).