octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)

C118H104N20Na8O48S12 — CID 159326984

About octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)

octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide) (PubChem CID 159326984) has the molecular formula C118H104N20Na8O48S12 and a molecular weight of 3138.95 g/mol. Its IUPAC name is octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide).

Molecular Properties

• Compound Name: octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)
• PubChem CID: 159326984
• Molecular Formula: C118H104N20Na8O48S12
• Molecular Weight: 3138.95 g/mol
• Exact Mass: 3136.21
• IUPAC Name: octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)
• SMILES: CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4c[c-]cc(NC(C)=O)c4c3O)cc2OC)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4c[c-]cc(NC(C)=O)c4c3O)cc2OC)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4c[c-]cc(NC(C)=O)c4c3O)cc2OC)cc1.COc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3c[c-]cc(NC(C)=O)c3c2O)c(OC)cc1/N=N/c1ccc(S(=O)(=O)Cc2ccc(C)cc2)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H30N5O9S2.3C28H26N5O9S2.8Na.4O3S/c1-20-8-10-22(11-9-20)19-49(42,43)25-14-12-24(13-15-25)36-37-27-17-30(48-4)28(18-29(27)47-3)38-39-33-31(50(44,45)46)16-23-6-5-7-26(35-21(2)40)32(23)34(33)41;3*1-5-43(36,37)19-11-9-18(10-12-19)30-31-21-14-24(42-4)22(15-23(21)41-3)32-33-27-25(44(38,39)40)13-17-7-6-8-20(29-16(2)34)26(17)28(27)35;;;;;;;;;4*1-4(2)3/h6-18,41H,19H2,1-4H3,(H,35,40)(H,44,45,46);3*7-15,35H,5H2,1-4H3,(H,29,34)(H,38,39,40);;;;;;;;;;;;/q4*-1;8*+1;;;;/p-4/b37-36+,39-38+;3*31-30+,33-32+
• InChIKey: OLTDHKBLZVSCOZ-MFAJCBDZSA-J
• XLogP: -3.10
• TPSA: 1039.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 64
• Rotatable Bonds: 41
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3138.95
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)?

The IUPAC name of octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide) (CID 159326984) is octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide).

What is the SMILES notation for octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)?

The canonical SMILES for octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide) is CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4c[c-]cc(NC(C)=O)c4c3O)cc2OC)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4c[c-]cc(NC(C)=O)c4c3O)cc2OC)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4c[c-]cc(NC(C)=O)c4c3O)cc2OC)cc1.COc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3c[c-]cc(NC(C)=O)c3c2O)c(OC)cc1/N=N/c1ccc(S(=O)(=O)Cc2ccc(C)cc2)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)?

The InChIKey is OLTDHKBLZVSCOZ-MFAJCBDZSA-J. The full InChI is InChI=1S/C34H30N5O9S2.3C28H26N5O9S2.8Na.4O3S/c1-20-8-10-22(11-9-20)19-49(42,43)25-14-12-24(13-15-25)36-37-27-17-30(48-4)28(18-29(27)47-3)38-39-33-31(50(44,45)46)16-23-6-5-7-26(35-21(2)40)32(23)34(33)41;3*1-5-43(36,37)19-11-9-18(10-12-19)30-31-21-14-24(42-4)22(15-23(21)41-3)32-33-27-25(44(38,39)40)13-17-7-6-8-20(29-16(2)34)26(17)28(27)35;;;;;;;;;4*1-4(2)3/h6-18,41H,19H2,1-4H3,(H,35,40)(H,44,45,46);3*7-15,35H,5H2,1-4H3,(H,29,34)(H,38,39,40);;;;;;;;;;;;/q4*-1;8*+1;;;;/p-4/b37-36+,39-38+;3*31-30+,33-32+;;;;;;;;;;;;.

What are the key properties of octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)?

octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide) has a molecular weight of 3138.95 g/mol, XLogP of -3.10, 41 rotatable bonds, 8 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide) is sourced from PubChem (CID 159326984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).