2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate

C30H31N7O2 — CID 22954505

About 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate

2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate (PubChem CID 22954505) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
• PubChem CID: 22954505
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)c(C#N)c3)cc2C)cc1
• InChI: InChI=1S/C30H31N7O2/c1-6-30(3,4)29(38)39-16-15-37(5)27-12-9-24(10-13-27)33-36-28-14-11-25(17-21(28)2)34-35-26-8-7-22(19-31)23(18-26)20-32/h7-14,17-18H,6,15-16H2,1-5H3/b35-34+,36-33+
• InChIKey: RYEMXHBCJXGHQN-SJMAOBPSSA-N
• XLogP: 7.98
• TPSA: 126.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate (CID 22954505) is 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)c(C#N)c3)cc2C)cc1.

What is the InChIKey of 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?

The InChIKey is RYEMXHBCJXGHQN-SJMAOBPSSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-6-30(3,4)29(38)39-16-15-37(5)27-12-9-24(10-13-27)33-36-28-14-11-25(17-21(28)2)34-35-26-8-7-22(19-31)23(18-26)20-32/h7-14,17-18H,6,15-16H2,1-5H3/b35-34+,36-33+.

What are the key properties of 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?

2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate has a molecular weight of 521.63 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 22954505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).