2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate

C37H47FN3O6P — CID 139035304

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate (PubChem CID 139035304) has the molecular formula C37H47FN3O6P and a molecular weight of 679.77 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
• PubChem CID: 139035304
• Molecular Formula: C37H47FN3O6P
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.32
• IUPAC Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
• SMILES: CCOP(=O)(F)CCCCCCCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1
• InChI: InChI=1S/C37H47FN3O6P/c1-6-46-48(38,45)22-14-12-10-8-7-9-11-13-21-39-36(42)26-15-18-29(32(23-26)37(43)44)35-30-19-16-27(40(2)3)24-33(30)47-34-25-28(41(4)5)17-20-31(34)35/h15-20,23-25H,6-14,21-22H2,1-5H3,(H-,39,42,43,44)
• InChIKey: JEVJWIYMEMUCFU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 114.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate?

The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate (CID 139035304) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate.

What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate?

The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate is CCOP(=O)(F)CCCCCCCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1.

What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate?

The InChIKey is JEVJWIYMEMUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN3O6P/c1-6-46-48(38,45)22-14-12-10-8-7-9-11-13-21-39-36(42)26-15-18-29(32(23-26)37(43)44)35-30-19-16-27(40(2)3)24-33(30)47-34-25-28(41(4)5)17-20-31(34)35/h15-20,23-25H,6-14,21-22H2,1-5H3,(H-,39,42,43,44).

What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate?

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate has a molecular weight of 679.77 g/mol, XLogP of 6.72, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate is sourced from PubChem (CID 139035304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).