disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate

C34H25N7Na2O8S2 — CID 170840775

About disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate

disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate (PubChem CID 170840775) has the molecular formula C34H25N7Na2O8S2 and a molecular weight of 769.73 g/mol. Its IUPAC name is disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate.

Molecular Properties

• Compound Name: disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
• PubChem CID: 170840775
• Molecular Formula: C34H25N7Na2O8S2
• Molecular Weight: 769.73 g/mol
• Exact Mass: 769.10
• IUPAC Name: disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
• SMILES: Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Nc4ccc(/N=N/c5ccc(Nc6ccccc6)cc5[O-])cc4)cc3)c([O-])c12.[Na+].[Na+]
• InChI: InChI=1S/C34H27N7O8S2.2Na/c35-28-19-27(50(44,45)46)16-20-17-31(51(47,48)49)33(34(43)32(20)28)41-39-25-12-8-23(9-13-25)36-22-6-10-24(11-7-22)38-40-29-15-14-26(18-30(29)42)37-21-4-2-1-3-5-21;;/h1-19,36-37,42-43H,35H2,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b40-38+,41-39+
• InChIKey: PTTMKBGMYTUTGN-ICUBATCWSA-L
• XLogP: 1.39
• TPSA: 254.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.73
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate?

The IUPAC name of disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate (CID 170840775) is disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate.

What is the SMILES notation for disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate?

The canonical SMILES for disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Nc4ccc(/N=N/c5ccc(Nc6ccccc6)cc5[O-])cc4)cc3)c([O-])c12.[Na+].[Na+].

What is the InChIKey of disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate?

The InChIKey is PTTMKBGMYTUTGN-ICUBATCWSA-L. The full InChI is InChI=1S/C34H27N7O8S2.2Na/c35-28-19-27(50(44,45)46)16-20-17-31(51(47,48)49)33(34(43)32(20)28)41-39-25-12-8-23(9-13-25)36-22-6-10-24(11-7-22)38-40-29-15-14-26(18-30(29)42)37-21-4-2-1-3-5-21;;/h1-19,36-37,42-43H,35H2,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b40-38+,41-39+;;.

What are the key properties of disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate?

disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate has a molecular weight of 769.73 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate is sourced from PubChem (CID 170840775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).