sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide

C80H80BBr2Cl2N4NaO13S2 — CID 158367532

About sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide

sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide (PubChem CID 158367532) has the molecular formula C80H80BBr2Cl2N4NaO13S2 and a molecular weight of 1634.18 g/mol. Its IUPAC name is sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide
• PubChem CID: 158367532
• Molecular Formula: C80H80BBr2Cl2N4NaO13S2
• Molecular Weight: 1634.18 g/mol
• Exact Mass: 1630.29
• IUPAC Name: sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide
• SMILES: CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccccc3OC)cc12.COc1ccccc1-c1ccc2nccc(Cl)c2c1.COc1ccccc1-c1ccc2nccc(SC(C)(C)C(=O)O)c2c1.COc1ccccc1B(O)O.Clc1ccnc2ccc(Br)cc12.[Na+].[OH-]
• InChI: InChI=1S/C22H23NO3S.C20H19NO3S.C16H12ClNO.C9H5BrClN.C7H9BO3.C6H11BrO2.Na.H2O/c1-5-26-21(24)22(2,3)27-20-12-13-23-18-11-10-15(14-17(18)20)16-8-6-7-9-19(16)25-4;1-20(2,19(22)23)25-18-10-11-21-16-9-8-13(12-15(16)18)14-6-4-5-7-17(14)24-3;1-19-16-5-3-2-4-12(16)11-6-7-15-13(10-11)14(17)8-9-18-15;10-6-1-2-9-7(5-6)8(11)3-4-12-9;1-11-7-5-3-2-4-6(7)8(9)10;1-4-9-5(8)6(2,3)7;;/h6-14H,5H2,1-4H3;4-12H,1-3H3,(H,22,23);2-10H,1H3;1-5H;2-5,9-10H,1H3;4H2,1-3H3;;1H2/q;;;;;;+1;/p-1
• InChIKey: GUFFFFLNUDKDHJ-UHFFFAOYSA-M
• XLogP: 16.35
• TPSA: 248.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.18
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide?

The IUPAC name of sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide (CID 158367532) is sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide.

What is the SMILES notation for sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide?

The canonical SMILES for sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide is CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccccc3OC)cc12.COc1ccccc1-c1ccc2nccc(Cl)c2c1.COc1ccccc1-c1ccc2nccc(SC(C)(C)C(=O)O)c2c1.COc1ccccc1B(O)O.Clc1ccnc2ccc(Br)cc12.[Na+].[OH-].

What is the InChIKey of sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide?

The InChIKey is GUFFFFLNUDKDHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23NO3S.C20H19NO3S.C16H12ClNO.C9H5BrClN.C7H9BO3.C6H11BrO2.Na.H2O/c1-5-26-21(24)22(2,3)27-20-12-13-23-18-11-10-15(14-17(18)20)16-8-6-7-9-19(16)25-4;1-20(2,19(22)23)25-18-10-11-21-16-9-8-13(12-15(16)18)14-6-4-5-7-17(14)24-3;1-19-16-5-3-2-4-12(16)11-6-7-15-13(10-11)14(17)8-9-18-15;10-6-1-2-9-7(5-6)8(11)3-4-12-9;1-11-7-5-3-2-4-6(7)8(9)10;1-4-9-5(8)6(2,3)7;;/h6-14H,5H2,1-4H3;4-12H,1-3H3,(H,22,23);2-10H,1H3;1-5H;2-5,9-10H,1H3;4H2,1-3H3;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide?

sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide has a molecular weight of 1634.18 g/mol, XLogP of 16.35, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide is sourced from PubChem (CID 158367532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).