disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate

C26H16N6Na2O10S2 — CID 136747730

About disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate

disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate (PubChem CID 136747730) has the molecular formula C26H16N6Na2O10S2 and a molecular weight of 682.56 g/mol. Its IUPAC name is disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate
• PubChem CID: 136747730
• Molecular Formula: C26H16N6Na2O10S2
• Molecular Weight: 682.56 g/mol
• Exact Mass: 682.02
• IUPAC Name: disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate
• SMILES: Nc1ccc2c([O-])c(/N=N/c3ccc4c(O)c(/N=N/c5cncc(C(=O)O)c5)c(S(=O)(=O)O)cc4c3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
• InChI: InChI=1S/C26H18N6O10S2.2Na/c27-15-1-3-18-12(5-15)8-20(43(37,38)39)22(24(18)33)31-29-16-2-4-19-13(6-16)9-21(44(40,41)42)23(25(19)34)32-30-17-7-14(26(35)36)10-28-11-17;;/h1-11,33-34H,27H2,(H,35,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b31-29+,32-30+
• InChIKey: LAQAEJJPRSELJN-FBYWTXOISA-L
• XLogP: -1.56
• TPSA: 280.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.56
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate?

The IUPAC name of disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate (CID 136747730) is disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate.

What is the SMILES notation for disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate?

The canonical SMILES for disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate is Nc1ccc2c([O-])c(/N=N/c3ccc4c(O)c(/N=N/c5cncc(C(=O)O)c5)c(S(=O)(=O)O)cc4c3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].

What is the InChIKey of disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate?

The InChIKey is LAQAEJJPRSELJN-FBYWTXOISA-L. The full InChI is InChI=1S/C26H18N6O10S2.2Na/c27-15-1-3-18-12(5-15)8-20(43(37,38)39)22(24(18)33)31-29-16-2-4-19-13(6-16)9-21(44(40,41)42)23(25(19)34)32-30-17-7-14(26(35)36)10-28-11-17;;/h1-11,33-34H,27H2,(H,35,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b31-29+,32-30+;;.

What are the key properties of disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate?

disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate has a molecular weight of 682.56 g/mol, XLogP of -1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate is sourced from PubChem (CID 136747730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).