5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid

C40H42N2O9S2 — CID 135253964

About 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid

5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid (PubChem CID 135253964) has the molecular formula C40H42N2O9S2 and a molecular weight of 758.91 g/mol. Its IUPAC name is 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid.

Molecular Properties

• Compound Name: 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid
• PubChem CID: 135253964
• Molecular Formula: C40H42N2O9S2
• Molecular Weight: 758.91 g/mol
• Exact Mass: 758.23
• IUPAC Name: 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid
• SMILES: COc1c(C)cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(C)c4C)c(C(=O)O)c3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c1C
• InChI: InChI=1S/C40H42N2O9S2/c1-21-17-22(2)37(26(6)25(21)5)42-34-16-11-29(19-33(34)40(43)44)36(32-15-14-31(52(45,46)47)20-35(32)53(48,49)50)28-9-12-30(13-10-28)41-38-23(3)18-24(4)39(51-8)27(38)7/h9-20,36,41-42H,1-8H3,(H,43,44)(H,45,46,47)(H,48,49,50)
• InChIKey: WVQAVNYIRFRIMJ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 179.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.91
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid?

The IUPAC name of 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid (CID 135253964) is 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid.

What is the SMILES notation for 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid?

The canonical SMILES for 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid is COc1c(C)cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(C)c4C)c(C(=O)O)c3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c1C.

What is the InChIKey of 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid?

The InChIKey is WVQAVNYIRFRIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O9S2/c1-21-17-22(2)37(26(6)25(21)5)42-34-16-11-29(19-33(34)40(43)44)36(32-15-14-31(52(45,46)47)20-35(32)53(48,49)50)28-9-12-30(13-10-28)41-38-23(3)18-24(4)39(51-8)27(38)7/h9-20,36,41-42H,1-8H3,(H,43,44)(H,45,46,47)(H,48,49,50).

What are the key properties of 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid?

5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid has a molecular weight of 758.91 g/mol, XLogP of 8.71, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid is sourced from PubChem (CID 135253964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).