ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate

C65H61N10O9+3 — CID 157093876

About ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate

ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 157093876) has the molecular formula C65H61N10O9+3 and a molecular weight of 1126.26 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
• PubChem CID: 157093876
• Molecular Formula: C65H61N10O9+3
• Molecular Weight: 1126.26 g/mol
• Exact Mass: 1125.46
• IUPAC Name: ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1.COC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1.COC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1
• InChI: InChI=1S/C23H19N3O3.C22H17N3O3.C20H22N4O3/c1-2-29-23(28)20-12-6-10-18(14-24)22(20)25-21(27)16-26-13-7-11-19(15-26)17-8-4-3-5-9-17;1-28-22(27)19-11-5-9-17(13-23)21(19)24-20(26)15-25-12-6-10-18(14-25)16-7-3-2-4-8-16;1-27-20(26)17-10-5-7-15(13-21)19(17)22-18(25)14-23-11-6-12-24(23)16-8-3-2-4-9-16/h3-13,15H,2,16H2,1H3;2-12,14H,15H2,1H3;5-7,10-12,16H,2-4,8-9,14H2,1H3/p+3
• InChIKey: AEZALYJMUMFTAR-UHFFFAOYSA-Q
• XLogP: 8.84
• TPSA: 254.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.26
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?

The IUPAC name of ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate (CID 157093876) is ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate.

What is the SMILES notation for ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?

The canonical SMILES for ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1.COC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1.COC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1.

What is the InChIKey of ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?

The InChIKey is AEZALYJMUMFTAR-UHFFFAOYSA-Q. The full InChI is InChI=1S/C23H19N3O3.C22H17N3O3.C20H22N4O3/c1-2-29-23(28)20-12-6-10-18(14-24)22(20)25-21(27)16-26-13-7-11-19(15-26)17-8-4-3-5-9-17;1-28-22(27)19-11-5-9-17(13-23)21(19)24-20(26)15-25-12-6-10-18(14-25)16-7-3-2-4-8-16;1-27-20(26)17-10-5-7-15(13-21)19(17)22-18(25)14-23-11-6-12-24(23)16-8-3-2-4-9-16/h3-13,15H,2,16H2,1H3;2-12,14H,15H2,1H3;5-7,10-12,16H,2-4,8-9,14H2,1H3/p+3.

What are the key properties of ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?

ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 1126.26 g/mol, XLogP of 8.84, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 157093876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).