bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate

C58H53Ga2N5O14 — CID 160888865

IUPACbis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate
SMILESCc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)CCC(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O.O=C(O)CCC(=O)O
InChIInChI=1S/5C10H9NO.2C4H6O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*5-3(6)1-2-4(7)8;;;/h5*2-6,12H,1H3;2*1-2H2,(H,5,6)(H,7,8);;;1H2/q;;;;;;;2*+3;/p-6
InChIKeySNZNPRFBZMYUGR-UHFFFAOYSA-H
MW1183.53 g/mol
LogP9.93
Rot. Bonds16

About bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate

bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate (PubChem CID 160888865) has the molecular formula C58H53Ga2N5O14 and a molecular weight of 1183.53 g/mol. Its IUPAC name is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate.

Molecular Properties

Compound Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate
PubChem CID160888865
Molecular FormulaC58H53Ga2N5O14
Molecular Weight1183.53 g/mol
Exact Mass1181.21
IUPAC Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate
SMILESCc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)CCC(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O.O=C(O)CCC(=O)O
InChIInChI=1S/5C10H9NO.2C4H6O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*5-3(6)1-2-4(7)8;;;/h5*2-6,12H,1H3;2*1-2H2,(H,5,6)(H,7,8);;;1H2/q;;;;;;;2*+3;/p-6
InChIKeySNZNPRFBZMYUGR-UHFFFAOYSA-H
XLogP9.93
TPSA280.30 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.53
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate?
The IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate (CID 160888865) is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate.
What is the SMILES notation for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate?
The canonical SMILES for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate is Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)CCC(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O.O=C(O)CCC(=O)O.
What is the InChIKey of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate?
The InChIKey is SNZNPRFBZMYUGR-UHFFFAOYSA-H. The full InChI is InChI=1S/5C10H9NO.2C4H6O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*5-3(6)1-2-4(7)8;;;/h5*2-6,12H,1H3;2*1-2H2,(H,5,6)(H,7,8);;;1H2/q;;;;;;;2*+3;/p-6.
What are the key properties of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate?
bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate has a molecular weight of 1183.53 g/mol, XLogP of 9.93, 16 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] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate is sourced from PubChem (CID 160888865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).