sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide

C38H44ClN6NaO5 — CID 159085473

About sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide

sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide (PubChem CID 159085473) has the molecular formula C38H44ClN6NaO5 and a molecular weight of 723.25 g/mol. Its IUPAC name is sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide.

Molecular Properties

• Compound Name: sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide
• PubChem CID: 159085473
• Molecular Formula: C38H44ClN6NaO5
• Molecular Weight: 723.25 g/mol
• Exact Mass: 722.30
• IUPAC Name: sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide
• SMILES: CC1(C)ON=C(c2ccccc2)N1N.CCc1ccc(C(=O)Cl)cc1.CCc1ccc(C(=O)NN2C(c3ccccc3)=NOC2(C)C)cc1.[Na+].[OH-]
• InChI: InChI=1S/C19H21N3O2.C10H13N3O.C9H9ClO.Na.H2O/c1-4-14-10-12-16(13-11-14)18(23)20-22-17(21-24-19(22,2)3)15-8-6-5-7-9-15;1-10(2)13(11)9(12-14-10)8-6-4-3-5-7-8;1-2-7-3-5-8(6-4-7)9(10)11;;/h5-13H,4H2,1-3H3,(H,20,23);3-7H,11H2,1-2H3;3-6H,2H2,1H3;;1H2/q;;;+1;/p-1
• InChIKey: KBJXBSKUHVQCMS-UHFFFAOYSA-M
• XLogP: 4.07
• TPSA: 151.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.25
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide?

The IUPAC name of sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide (CID 159085473) is sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide.

What is the SMILES notation for sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide?

The canonical SMILES for sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide is CC1(C)ON=C(c2ccccc2)N1N.CCc1ccc(C(=O)Cl)cc1.CCc1ccc(C(=O)NN2C(c3ccccc3)=NOC2(C)C)cc1.[Na+].[OH-].

What is the InChIKey of sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide?

The InChIKey is KBJXBSKUHVQCMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N3O2.C10H13N3O.C9H9ClO.Na.H2O/c1-4-14-10-12-16(13-11-14)18(23)20-22-17(21-24-19(22,2)3)15-8-6-5-7-9-15;1-10(2)13(11)9(12-14-10)8-6-4-3-5-7-8;1-2-7-3-5-8(6-4-7)9(10)11;;/h5-13H,4H2,1-3H3,(H,20,23);3-7H,11H2,1-2H3;3-6H,2H2,1H3;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide?

sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide has a molecular weight of 723.25 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide is sourced from PubChem (CID 159085473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).