2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate

C36H36N4O9P- — CID 59010904

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate (PubChem CID 59010904) has the molecular formula C36H36N4O9P- and a molecular weight of 699.68 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate
• PubChem CID: 59010904
• Molecular Formula: C36H36N4O9P-
• Molecular Weight: 699.68 g/mol
• Exact Mass: 699.22
• IUPAC Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)CCc4ccc(OP(=O)([O-])O)cc4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C36H37N4O9P/c1-39(2)24-9-14-28-31(20-24)48-32-21-25(40(3)4)10-15-29(32)34(28)27-13-8-23(19-30(27)36(43)44)35(42)38-18-17-37-33(41)16-7-22-5-11-26(12-6-22)49-50(45,46)47/h5-6,8-15,19-21H,7,16-18H2,1-4H3,(H4-,37,38,41,42,43,44,45,46,47)/p-1
• InChIKey: PZCSPVGXWMVKLL-UHFFFAOYSA-M
• XLogP: 1.98
• TPSA: 187.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.68
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate?

The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate (CID 59010904) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate.

What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate?

The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)CCc4ccc(OP(=O)([O-])O)cc4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate?

The InChIKey is PZCSPVGXWMVKLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H37N4O9P/c1-39(2)24-9-14-28-31(20-24)48-32-21-25(40(3)4)10-15-29(32)34(28)27-13-8-23(19-30(27)36(43)44)35(42)38-18-17-37-33(41)16-7-22-5-11-26(12-6-22)49-50(45,46)47/h5-6,8-15,19-21H,7,16-18H2,1-4H3,(H4-,37,38,41,42,43,44,45,46,47)/p-1.

What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate?

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate has a molecular weight of 699.68 g/mol, XLogP of 1.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate is sourced from PubChem (CID 59010904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).