8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid

C50H72N2O10 — CID 54378179

IUPAC8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid
SMILESCCCCCCCCCCCCOc1ccc(OCCOCCOCCOc2ccc(OCCCCCCCCCCCC)c3ccc(C(=O)O)nc23)c2nc(C(=O)O)ccc12
InChIInChI=1S/C50H72N2O10/c1-3-5-7-9-11-13-15-17-19-21-31-59-43-27-29-45(47-39(43)23-25-41(51-47)49(53)54)61-37-35-57-33-34-58-36-38-62-46-30-28-44(40-24-26-42(50(55)56)52-48(40)46)60-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-38H2,1-2H3,(H,53,54)(H,55,56)
InChIKeyUYASADVEPFVVTR-UHFFFAOYSA-N
MW861.13 g/mol
LogP12.27
Rot. Bonds37

About 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid

8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid (PubChem CID 54378179) has the molecular formula C50H72N2O10 and a molecular weight of 861.13 g/mol. Its IUPAC name is 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid
PubChem CID54378179
Molecular FormulaC50H72N2O10
Molecular Weight861.13 g/mol
Exact Mass860.52
IUPAC Name8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid
SMILESCCCCCCCCCCCCOc1ccc(OCCOCCOCCOc2ccc(OCCCCCCCCCCCC)c3ccc(C(=O)O)nc23)c2nc(C(=O)O)ccc12
InChIInChI=1S/C50H72N2O10/c1-3-5-7-9-11-13-15-17-19-21-31-59-43-27-29-45(47-39(43)23-25-41(51-47)49(53)54)61-37-35-57-33-34-58-36-38-62-46-30-28-44(40-24-26-42(50(55)56)52-48(40)46)60-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-38H2,1-2H3,(H,53,54)(H,55,56)
InChIKeyUYASADVEPFVVTR-UHFFFAOYSA-N
XLogP12.27
TPSA155.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.13
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid with MolForge

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Related Compounds

5-hexoxy-2-methylquinolin-8-ol
CID 101001926
3-heptoxy-6-methylpyridine-2-carboxylic acid
CID 79156653
3-hexoxy-6-methylpyridine-2-carboxylic acid
CID 79156664
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274
1,4,5,8-tetrahexoxyanthracene
CID 101142141
6-(heptoxymethyl)pyridine-2-carboxylic acid
CID 106903282
6-heptoxy-5-nitropyridine-2-carboxylic acid
CID 114403198
3-decoxy-8-undecoxy-4,7-phenanthroline
CID 21267174
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
3-nonoxy-8-octoxy-4,7-phenanthroline
CID 21267382
6-fluoro-4-pentoxyquinoline-2-carboxylic acid
CID 11391767

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid?
The IUPAC name of 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid (CID 54378179) is 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid.
What is the SMILES notation for 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid?
The canonical SMILES for 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid is CCCCCCCCCCCCOc1ccc(OCCOCCOCCOc2ccc(OCCCCCCCCCCCC)c3ccc(C(=O)O)nc23)c2nc(C(=O)O)ccc12.
What is the InChIKey of 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid?
The InChIKey is UYASADVEPFVVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2O10/c1-3-5-7-9-11-13-15-17-19-21-31-59-43-27-29-45(47-39(43)23-25-41(51-47)49(53)54)61-37-35-57-33-34-58-36-38-62-46-30-28-44(40-24-26-42(50(55)56)52-48(40)46)60-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-38H2,1-2H3,(H,53,54)(H,55,56).
What are the key properties of 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid?
8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid has a molecular weight of 861.13 g/mol, XLogP of 12.27, 37 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 54378179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).