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

C45H40N10O21S8 — CID 136600869

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

2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid (PubChem CID 136600869) has the molecular formula C45H40N10O21S8 and a molecular weight of 1313.40 g/mol. Its IUPAC name is 2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid
• PubChem CID: 136600869
• Molecular Formula: C45H40N10O21S8
• Molecular Weight: 1313.40 g/mol
• Exact Mass: 1312.01
• IUPAC Name: 2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid
• SMILES: COc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5c(S(=O)(=O)O)cc(C)cc5n4c3O)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2s1
• InChI: InChI=1S/C45H40N10O21S8/c1-21-11-32-40(37(12-21)83(69,70)71)47-43-27(20-46)23(3)39(44(56)55(32)43)53-50-29-13-22(2)28(17-34(29)76-7-5-9-79(57,58)59)49-52-31-18-33(75-4)30(19-35(31)77-8-6-10-80(60,61)62)51-54-45-48-41-38(84(72,73)74)16-25-26(42(41)78-45)14-24(81(63,64)65)15-36(25)82(66,67)68/h11-19,56H,5-10H2,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b52-49+,53-50+,54-51+
• InChIKey: CCRAPYIASSDTEO-WSUSHDEBSA-N
• XLogP: 9.02
• TPSA: 493.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.40
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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

The IUPAC name of 2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid (CID 136600869) is 2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid.

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

The canonical SMILES for 2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid is COc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5c(S(=O)(=O)O)cc(C)cc5n4c3O)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2s1.

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

The InChIKey is CCRAPYIASSDTEO-WSUSHDEBSA-N. The full InChI is InChI=1S/C45H40N10O21S8/c1-21-11-32-40(37(12-21)83(69,70)71)47-43-27(20-46)23(3)39(44(56)55(32)43)53-50-29-13-22(2)28(17-34(29)76-7-5-9-79(57,58)59)49-52-31-18-33(75-4)30(19-35(31)77-8-6-10-80(60,61)62)51-54-45-48-41-38(84(72,73)74)16-25-26(42(41)78-45)14-24(81(63,64)65)15-36(25)82(66,67)68/h11-19,56H,5-10H2,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b52-49+,53-50+,54-51+.

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

2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid has a molecular weight of 1313.40 g/mol, XLogP of 9.02, 21 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid is sourced from PubChem (CID 136600869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).