5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid

C33H33BrN2O4S2 — CID 54191694

About 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid

5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid (PubChem CID 54191694) has the molecular formula C33H33BrN2O4S2 and a molecular weight of 665.68 g/mol. Its IUPAC name is 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid
• PubChem CID: 54191694
• Molecular Formula: C33H33BrN2O4S2
• Molecular Weight: 665.68 g/mol
• Exact Mass: 664.11
• IUPAC Name: 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid
• SMILES: CN(C)C(=O)CCSSC(CCC(=O)O)Cc1cccc(Oc2cccc(C=Cc3ccc4ccc(Br)cc4n3)c2)c1
• InChI: InChI=1S/C33H33BrN2O4S2/c1-36(2)32(37)17-18-41-42-30(15-16-33(38)39)21-24-6-4-8-29(20-24)40-28-7-3-5-23(19-28)9-13-27-14-11-25-10-12-26(34)22-31(25)35-27/h3-14,19-20,22,30H,15-18,21H2,1-2H3,(H,38,39)
• InChIKey: PIYLTKGZIBACMZ-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.68
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid?

The IUPAC name of 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid (CID 54191694) is 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid.

What is the SMILES notation for 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid?

The canonical SMILES for 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid is CN(C)C(=O)CCSSC(CCC(=O)O)Cc1cccc(Oc2cccc(C=Cc3ccc4ccc(Br)cc4n3)c2)c1.

What is the InChIKey of 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid?

The InChIKey is PIYLTKGZIBACMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrN2O4S2/c1-36(2)32(37)17-18-41-42-30(15-16-33(38)39)21-24-6-4-8-29(20-24)40-28-7-3-5-23(19-28)9-13-27-14-11-25-10-12-26(34)22-31(25)35-27/h3-14,19-20,22,30H,15-18,21H2,1-2H3,(H,38,39).

What are the key properties of 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid?

5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid has a molecular weight of 665.68 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[2-(7-bromoquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]pentanoic acid is sourced from PubChem (CID 54191694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).