3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C35H43N3O9 — CID 169450249

About 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 169450249) has the molecular formula C35H43N3O9 and a molecular weight of 649.74 g/mol. Its IUPAC name is 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 169450249
• Molecular Formula: C35H43N3O9
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.30
• IUPAC Name: 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CC(=O)NCCOCCOCCOCCC(=O)O.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C24H22N2O3.C11H21NO6/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-10(13)12-3-5-17-7-9-18-8-6-16-4-2-11(14)15/h5-14H,1-4H3;2-9H2,1H3,(H,12,13)(H,14,15)
• InChIKey: BONMJLODSFMBCG-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 153.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 169450249) is 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CC(=O)NCCOCCOCCOCCC(=O)O.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is BONMJLODSFMBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3.C11H21NO6/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-10(13)12-3-5-17-7-9-18-8-6-16-4-2-11(14)15/h5-14H,1-4H3;2-9H2,1H3,(H,12,13)(H,14,15).

What are the key properties of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 649.74 g/mol, XLogP of 2.31, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 169450249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).