4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid

C₃₅H₃₂N₆O₄ — CID 171843342

About 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid

4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid (PubChem CID 171843342) has the molecular formula C₃₅H₃₂N₆O₄ and a molecular weight of 600.68 g/mol. Its IUPAC name is 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid
• PubChem CID: 171843342
• Molecular Formula: C₃₅H₃₂N₆O₄
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.25
• IUPAC Name: 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid
• SMILES: CC1(C)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccc(CCOC(=O)CCC(=O)O)cc5)c5ccccc45)ccc(c23)N1
• InChI: InChI=1S/C35H32N6O4/c1-35(2)36-30-9-5-8-26-29(16-17-31(37-35)34(26)30)41-40-28-15-14-27(24-6-3-4-7-25(24)28)39-38-23-12-10-22(11-13-23)20-21-45-33(44)19-18-32(42)43/h3-17,36-37H,18-21H2,1-2H3,(H,42,43)/b39-38+,41-40+
• InChIKey: FVCUDKJSDAVWRM-VJETXLNASA-N
• XLogP: 9.35
• TPSA: 137.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid (CID 171843342) is 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid is CC1(C)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccc(CCOC(=O)CCC(=O)O)cc5)c5ccccc45)ccc(c23)N1.

What is the InChIKey of 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid?

The InChIKey is FVCUDKJSDAVWRM-VJETXLNASA-N. The full InChI is InChI=1S/C35H32N6O4/c1-35(2)36-30-9-5-8-26-29(16-17-31(37-35)34(26)30)41-40-28-15-14-27(24-6-3-4-7-25(24)28)39-38-23-12-10-22(11-13-23)20-21-45-33(44)19-18-32(42)43/h3-17,36-37H,18-21H2,1-2H3,(H,42,43)/b39-38+,41-40+.

What are the key properties of 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid?

4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid has a molecular weight of 600.68 g/mol, XLogP of 9.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 171843342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171843342 — identifiers, structure, computed properties (public domain)

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