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

C35H52N2O4 — CID 171854359

IUPAC11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
SMILESCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCC(=O)O)C2=O
InChIInChI=1S/C35H52N2O4/c1-2-3-4-5-6-7-9-12-15-18-26-36-31-25-24-30-33-28(31)21-20-22-29(33)34(40)37(35(30)41)27-19-16-13-10-8-11-14-17-23-32(38)39/h20-22,24-25,36H,2-19,23,26-27H2,1H3,(H,38,39)
InChIKeyCIODXYLYOUBLPC-UHFFFAOYSA-N
MW564.81 g/mol
LogP9.36
Rot. Bonds23

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

11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid (PubChem CID 171854359) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid.

Molecular Properties

Compound Name11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
PubChem CID171854359
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC Name11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
SMILESCCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCC(=O)O)C2=O
InChIInChI=1S/C35H52N2O4/c1-2-3-4-5-6-7-9-12-15-18-26-36-31-25-24-30-33-28(31)21-20-22-29(33)34(40)37(35(30)41)27-19-16-13-10-8-11-14-17-23-32(38)39/h20-22,24-25,36H,2-19,23,26-27H2,1H3,(H,38,39)
InChIKeyCIODXYLYOUBLPC-UHFFFAOYSA-N
XLogP9.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 59.36
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 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid?
The IUPAC name of 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid (CID 171854359) is 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid.
What is the SMILES notation for 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid?
The canonical SMILES for 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid is CCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCC(=O)O)C2=O.
What is the InChIKey of 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid?
The InChIKey is CIODXYLYOUBLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-2-3-4-5-6-7-9-12-15-18-26-36-31-25-24-30-33-28(31)21-20-22-29(33)34(40)37(35(30)41)27-19-16-13-10-8-11-14-17-23-32(38)39/h20-22,24-25,36H,2-19,23,26-27H2,1H3,(H,38,39).
What are the key properties of 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid?
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid has a molecular weight of 564.81 g/mol, XLogP of 9.36, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid is sourced from PubChem (CID 171854359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).