sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone

C33H31ClNNaOS — CID 58249653

About sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone

sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone (PubChem CID 58249653) has the molecular formula C33H31ClNNaOS and a molecular weight of 548.13 g/mol. Its IUPAC name is sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone.

Molecular Properties

• Compound Name: sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone
• PubChem CID: 58249653
• Molecular Formula: C33H31ClNNaOS
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.17
• IUPAC Name: sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone
• SMILES: [CH2-]C1(CS[C@H](CCc2ccccc2C(C)=O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1.[Na+]
• InChI: InChI=1S/C33H31ClNOS.Na/c1-23(36)30-9-4-3-7-25(30)13-17-32(37-22-33(2)18-19-33)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(34)21-31(26)35-29;/h3-12,14-16,20-21,32H,2,13,17-19,22H2,1H3;/q-1;+1/b15-10+;/t32-;/m1./s1
• InChIKey: LBAIZIYFZNCTLR-HKHDRNBDSA-N
• XLogP: 6.29
• TPSA: 29.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone?

The IUPAC name of sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone (CID 58249653) is sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone.

What is the SMILES notation for sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone?

The canonical SMILES for sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone is [CH2-]C1(CS[C@H](CCc2ccccc2C(C)=O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1.[Na+].

What is the InChIKey of sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone?

The InChIKey is LBAIZIYFZNCTLR-HKHDRNBDSA-N. The full InChI is InChI=1S/C33H31ClNOS.Na/c1-23(36)30-9-4-3-7-25(30)13-17-32(37-22-33(2)18-19-33)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(34)21-31(26)35-29;/h3-12,14-16,20-21,32H,2,13,17-19,22H2,1H3;/q-1;+1/b15-10+;/t32-;/m1./s1.

What are the key properties of sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone?

sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone has a molecular weight of 548.13 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-methanidylcyclopropyl)methylsulfanyl]propyl]phenyl]ethanone is sourced from PubChem (CID 58249653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).