5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid

C34H34N6O19S4 — CID 161392262

About 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid

5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid (PubChem CID 161392262) has the molecular formula C34H34N6O19S4 and a molecular weight of 958.94 g/mol. Its IUPAC name is 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid
• PubChem CID: 161392262
• Molecular Formula: C34H34N6O19S4
• Molecular Weight: 958.94 g/mol
• Exact Mass: 958.08
• IUPAC Name: 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid
• SMILES: COC(C(O)CO)C(O)C(O)CNC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4ccc(SOOO)cc34)c(O)c12
• InChI: InChI=1S/C34H34N6O19S4/c1-57-33(26(43)15-41)31(44)25(42)14-35-34(46)36-24-10-11-27(62(51,52)53)21-13-28(63(54,55)56)30(32(45)29(21)24)40-39-23-9-8-22(19-7-4-17(12-20(19)23)60-59-58-47)38-37-16-2-5-18(6-3-16)61(48,49)50/h2-13,25-26,31,33,41-45,47H,14-15H2,1H3,(H2,35,36,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b38-37+,40-39+
• InChIKey: BDBQNBCWMQKHNS-DEPRKFIZSA-N
• XLogP: 3.91
• TPSA: 402.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.94
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid?

The IUPAC name of 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid (CID 161392262) is 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid.

What is the SMILES notation for 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid?

The canonical SMILES for 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid is COC(C(O)CO)C(O)C(O)CNC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4ccc(SOOO)cc34)c(O)c12.

What is the InChIKey of 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid?

The InChIKey is BDBQNBCWMQKHNS-DEPRKFIZSA-N. The full InChI is InChI=1S/C34H34N6O19S4/c1-57-33(26(43)15-41)31(44)25(42)14-35-34(46)36-24-10-11-27(62(51,52)53)21-13-28(63(54,55)56)30(32(45)29(21)24)40-39-23-9-8-22(19-7-4-17(12-20(19)23)60-59-58-47)38-37-16-2-5-18(6-3-16)61(48,49)50/h2-13,25-26,31,33,41-45,47H,14-15H2,1H3,(H2,35,36,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b38-37+,40-39+.

What are the key properties of 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid?

5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid has a molecular weight of 958.94 g/mol, XLogP of 3.91, 18 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 161392262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).