bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate

C60H57Ga2N5O14 — CID 162138303

IUPACbis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate
SMILESCC(C)(C(=O)O)C(=O)O.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)C(C)(C)C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O
InChIInChI=1S/5C10H9NO.2C5H8O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*1-5(2,3(6)7)4(8)9;;;/h5*2-6,12H,1H3;2*1-2H3,(H,6,7)(H,8,9);;;1H2/q;;;;;;;2*+3;/p-6
InChIKeyZJOUUDYHXIRZIK-UHFFFAOYSA-H
MW1211.58 g/mol
LogP10.42
Rot. Bonds14

About bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate

bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate (PubChem CID 162138303) has the molecular formula C60H57Ga2N5O14 and a molecular weight of 1211.58 g/mol. Its IUPAC name is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate.

Molecular Properties

Compound Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate
PubChem CID162138303
Molecular FormulaC60H57Ga2N5O14
Molecular Weight1211.58 g/mol
Exact Mass1209.24
IUPAC Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate
SMILESCC(C)(C(=O)O)C(=O)O.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)C(C)(C)C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O
InChIInChI=1S/5C10H9NO.2C5H8O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*1-5(2,3(6)7)4(8)9;;;/h5*2-6,12H,1H3;2*1-2H3,(H,6,7)(H,8,9);;;1H2/q;;;;;;;2*+3;/p-6
InChIKeyZJOUUDYHXIRZIK-UHFFFAOYSA-H
XLogP10.42
TPSA280.30 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.58
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate?
The IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate (CID 162138303) is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate.
What is the SMILES notation for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate?
The canonical SMILES for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate is CC(C)(C(=O)O)C(=O)O.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)C(C)(C)C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O.
What is the InChIKey of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate?
The InChIKey is ZJOUUDYHXIRZIK-UHFFFAOYSA-H. The full InChI is InChI=1S/5C10H9NO.2C5H8O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*1-5(2,3(6)7)4(8)9;;;/h5*2-6,12H,1H3;2*1-2H3,(H,6,7)(H,8,9);;;1H2/q;;;;;;;2*+3;/p-6.
What are the key properties of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate?
bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate has a molecular weight of 1211.58 g/mol, XLogP of 10.42, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate is sourced from PubChem (CID 162138303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).