2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid

C45H39N11O19S7 — CID 136625587

About 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid

2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid (PubChem CID 136625587) has the molecular formula C45H39N11O19S7 and a molecular weight of 1262.33 g/mol. Its IUPAC name is 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid
• PubChem CID: 136625587
• Molecular Formula: C45H39N11O19S7
• Molecular Weight: 1262.33 g/mol
• Exact Mass: 1261.05
• IUPAC Name: 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid
• SMILES: COc1cc(/N=N/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(NC(C)=O)c(/N=N/c2nc3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3s2)cc1SCCCS(=O)(=O)O
• InChI: InChI=1S/C45H39N11O19S7/c1-22-27(21-46)43-48-28-8-4-5-9-34(28)56(43)44(58)40(22)54-52-32-18-35(74-3)31(19-36(32)75-10-6-12-78(59,60)61)51-53-33-17-29(47-23(2)57)30(20-37(33)76-11-7-13-79(62,63)64)50-55-45-49-41-39(82(71,72)73)16-25-26(42(41)77-45)14-24(80(65,66)67)15-38(25)81(68,69)70/h4-5,8-9,14-20,58H,6-7,10-13H2,1-3H3,(H,47,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b53-51+,54-52+,55-50+
• InChIKey: ZOPXAEROJBGEMM-PKUHSYCVSA-N
• XLogP: 9.12
• TPSA: 467.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1262.33
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid?

The IUPAC name of 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid (CID 136625587) is 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid.

What is the SMILES notation for 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid?

The canonical SMILES for 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid is COc1cc(/N=N/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(NC(C)=O)c(/N=N/c2nc3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3s2)cc1SCCCS(=O)(=O)O.

What is the InChIKey of 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid?

The InChIKey is ZOPXAEROJBGEMM-PKUHSYCVSA-N. The full InChI is InChI=1S/C45H39N11O19S7/c1-22-27(21-46)43-48-28-8-4-5-9-34(28)56(43)44(58)40(22)54-52-32-18-35(74-3)31(19-36(32)75-10-6-12-78(59,60)61)51-53-33-17-29(47-23(2)57)30(20-37(33)76-11-7-13-79(62,63)64)50-55-45-49-41-39(82(71,72)73)16-25-26(42(41)77-45)14-24(80(65,66)67)15-38(25)81(68,69)70/h4-5,8-9,14-20,58H,6-7,10-13H2,1-3H3,(H,47,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b53-51+,54-52+,55-50+.

What are the key properties of 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid?

2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid has a molecular weight of 1262.33 g/mol, XLogP of 9.12, 21 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid is sourced from PubChem (CID 136625587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).