disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate)

C70H50N12Na2O22S6 — CID 90477490

About disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate)

disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate) (PubChem CID 90477490) has the molecular formula C70H50N12Na2O22S6 and a molecular weight of 1649.61 g/mol. Its IUPAC name is disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate).

Molecular Properties

• Compound Name: disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate)
• PubChem CID: 90477490
• Molecular Formula: C70H50N12Na2O22S6
• Molecular Weight: 1649.61 g/mol
• Exact Mass: 1648.13
• IUPAC Name: disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate)
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/OS(=O)(=O)c3ccc(/N=N/c4ccc(Nc5ccc([N+](=O)[O-])cc5S(=O)(=O)[O-])cc4)c4ccccc34)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/OS(=O)(=O)c3ccc(/N=N/c4ccc(Nc5ccc([N+](=O)[O-])cc5S(=O)(=O)[O-])cc4)c4ccccc34)cc2)cc1.[Na+].[Na+]
• InChI: InChI=1S/2C35H26N6O11S3.2Na/c2*1-23-6-17-29(18-7-23)54(47,48)51-28-15-12-26(13-16-28)38-40-52-55(49,50)34-21-20-32(30-4-2-3-5-31(30)34)39-37-25-10-8-24(9-11-25)36-33-19-14-27(41(42)43)22-35(33)53(44,45)46;;/h2*2-22,36H,1H3,(H,44,45,46);;/q;;2*+1/p-2/b2*39-37+,40-38+
• InChIKey: VICDCGHUJWSHRL-QTYYQYGDSA-L
• XLogP: 10.59
• TPSA: 497.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.61
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate)?

The IUPAC name of disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate) (CID 90477490) is disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate).

What is the SMILES notation for disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate)?

The canonical SMILES for disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate) is Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/OS(=O)(=O)c3ccc(/N=N/c4ccc(Nc5ccc([N+](=O)[O-])cc5S(=O)(=O)[O-])cc4)c4ccccc34)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/OS(=O)(=O)c3ccc(/N=N/c4ccc(Nc5ccc([N+](=O)[O-])cc5S(=O)(=O)[O-])cc4)c4ccccc34)cc2)cc1.[Na+].[Na+].

What is the InChIKey of disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate)?

The InChIKey is VICDCGHUJWSHRL-QTYYQYGDSA-L. The full InChI is InChI=1S/2C35H26N6O11S3.2Na/c2*1-23-6-17-29(18-7-23)54(47,48)51-28-15-12-26(13-16-28)38-40-52-55(49,50)34-21-20-32(30-4-2-3-5-31(30)34)39-37-25-10-8-24(9-11-25)36-33-19-14-27(41(42)43)22-35(33)53(44,45)46;;/h2*2-22,36H,1H3,(H,44,45,46);;/q;;2*+1/p-2/b2*39-37+,40-38+;;.

What are the key properties of disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate)?

disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate) has a molecular weight of 1649.61 g/mol, XLogP of 10.59, 26 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis(2-[4-[[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]oxysulfonylnaphthalen-1-yl]diazenyl]anilino]-5-nitrobenzenesulfonate) is sourced from PubChem (CID 90477490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).