dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate

C27H22Li2N6O9S2 — CID 136863325

About dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate

dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate (PubChem CID 136863325) has the molecular formula C27H22Li2N6O9S2 and a molecular weight of 652.52 g/mol. Its IUPAC name is dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
• PubChem CID: 136863325
• Molecular Formula: C27H22Li2N6O9S2
• Molecular Weight: 652.52 g/mol
• Exact Mass: 652.12
• IUPAC Name: dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
• SMILES: COc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1/N=C(\[O-])Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1OC.[Li+].[Li+]
• InChI: InChI=1S/C27H24N6O9S2.2Li/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b32-30+,33-31+
• InChIKey: GPLFFGMCJVNAMA-WKLYGGTQSA-L
• XLogP: -0.85
• TPSA: 226.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.52
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate?

The IUPAC name of dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate (CID 136863325) is dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate is COc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1/N=C(\[O-])Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1OC.[Li+].[Li+].

What is the InChIKey of dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate?

The InChIKey is GPLFFGMCJVNAMA-WKLYGGTQSA-L. The full InChI is InChI=1S/C27H24N6O9S2.2Li/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b32-30+,33-31+;;.

What are the key properties of dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate?

dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate has a molecular weight of 652.52 g/mol, XLogP of -0.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 136863325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).