lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H29LiNO3S+ — CID 22001455

About lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22001455) has the molecular formula C31H29LiNO3S+ and a molecular weight of 502.59 g/mol. Its IUPAC name is lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22001455
• Molecular Formula: C31H29LiNO3S+
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.20
• IUPAC Name: lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(/C=C/c2cccc3ccccc23)cc1-c1ccccc1C)C(=O)O.[Li+]
• InChI: InChI=1S/C31H29NO3S.Li/c1-21-8-3-5-12-25(21)28-20-22(14-16-24-11-7-10-23-9-4-6-13-26(23)24)15-17-27(28)30(33)32-29(31(34)35)18-19-36-2;/h3-17,20,29H,18-19H2,1-2H3,(H,32,33)(H,34,35);/q;+1/b16-14+
• InChIKey: WUZGUGPRJWWMLK-BACBYAOASA-N
• XLogP: 3.93
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22001455) is lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(/C=C/c2cccc3ccccc23)cc1-c1ccccc1C)C(=O)O.[Li+].

What is the InChIKey of lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is WUZGUGPRJWWMLK-BACBYAOASA-N. The full InChI is InChI=1S/C31H29NO3S.Li/c1-21-8-3-5-12-25(21)28-20-22(14-16-24-11-7-10-23-9-4-6-13-26(23)24)15-17-27(28)30(33)32-29(31(34)35)18-19-36-2;/h3-17,20,29H,18-19H2,1-2H3,(H,32,33)(H,34,35);/q;+1/b16-14+;.

What are the key properties of lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 502.59 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22001455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).