sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate

C40H30N3NaO8S2 — CID 170843575

About sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate

sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate (PubChem CID 170843575) has the molecular formula C40H30N3NaO8S2 and a molecular weight of 767.82 g/mol. Its IUPAC name is sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate.

Molecular Properties

• Compound Name: sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate
• PubChem CID: 170843575
• Molecular Formula: C40H30N3NaO8S2
• Molecular Weight: 767.82 g/mol
• Exact Mass: 767.14
• IUPAC Name: sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate
• SMILES: Cn1c(-c2ccccc2)c(C(=C2C=CC(=Nc3ccc(O)c(S(=O)(=O)O)c3)C=C2)c2ccc(Nc3ccc([O-])c(S(=O)(=O)O)c3)cc2)c2ccccc21.[Na+]
• InChI: InChI=1S/C40H31N3O8S2.Na/c1-43-33-10-6-5-9-32(33)39(40(43)27-7-3-2-4-8-27)38(25-11-15-28(16-12-25)41-30-19-21-34(44)36(23-30)52(46,47)48)26-13-17-29(18-14-26)42-31-20-22-35(45)37(24-31)53(49,50)51;/h2-24,41,44-45H,1H3,(H,46,47,48)(H,49,50,51);/q;+1/p-1/b38-26-,42-29+
• InChIKey: WYGXRAJPLKXGEM-PCPLBKFMSA-M
• XLogP: 4.57
• TPSA: 181.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.82
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate?

The IUPAC name of sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate (CID 170843575) is sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate.

What is the SMILES notation for sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate?

The canonical SMILES for sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate is Cn1c(-c2ccccc2)c(C(=C2C=CC(=Nc3ccc(O)c(S(=O)(=O)O)c3)C=C2)c2ccc(Nc3ccc([O-])c(S(=O)(=O)O)c3)cc2)c2ccccc21.[Na+].

What is the InChIKey of sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate?

The InChIKey is WYGXRAJPLKXGEM-PCPLBKFMSA-M. The full InChI is InChI=1S/C40H31N3O8S2.Na/c1-43-33-10-6-5-9-32(33)39(40(43)27-7-3-2-4-8-27)38(25-11-15-28(16-12-25)41-30-19-21-34(44)36(23-30)52(46,47)48)26-13-17-29(18-14-26)42-31-20-22-35(45)37(24-31)53(49,50)51;/h2-24,41,44-45H,1H3,(H,46,47,48)(H,49,50,51);/q;+1/p-1/b38-26-,42-29+;.

What are the key properties of sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate?

sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate has a molecular weight of 767.82 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate is sourced from PubChem (CID 170843575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).