2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid

C45H31N11O14S4 — CID 158756582

About 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid

2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid (PubChem CID 158756582) has the molecular formula C45H31N11O14S4 and a molecular weight of 1078.07 g/mol. Its IUPAC name is 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid
• PubChem CID: 158756582
• Molecular Formula: C45H31N11O14S4
• Molecular Weight: 1078.07 g/mol
• Exact Mass: 1077.09
• IUPAC Name: 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1c(/N=N/c2ccc3cc(SOOO)c(/N=N/c4cc(NC(=O)c5ccccc5)c(/N=N/c5nc6ccc(C(=O)O)cc6s5)cc4S(=O)(=O)O)c(O)c3c2)c(O)n2c(nc3ccccc32)c1C#N
• InChI: InChI=1S/C44H27N11O11S3.CH4O3S/c1-21-27(20-45)40-46-28-9-5-6-10-33(28)55(40)42(58)37(21)52-49-25-13-11-23-15-35(68-66-65-61)38(39(56)26(23)17-25)53-51-32-18-30(47-41(57)22-7-3-2-4-8-22)31(19-36(32)69(62,63)64)50-54-44-48-29-14-12-24(43(59)60)16-34(29)67-44;1-5(2,3)4/h2-19,56,58,61H,1H3,(H,47,57)(H,59,60)(H,62,63,64);1H3,(H,2,3,4)/b52-49+,53-51+,54-50+
• InChIKey: YKASNRBMDHBGEF-GZWIMWIYSA-N
• XLogP: 11.22
• TPSA: 382.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1078.07
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid?

The IUPAC name of 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid (CID 158756582) is 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid.

What is the SMILES notation for 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid?

The canonical SMILES for 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid is CS(=O)(=O)O.Cc1c(/N=N/c2ccc3cc(SOOO)c(/N=N/c4cc(NC(=O)c5ccccc5)c(/N=N/c5nc6ccc(C(=O)O)cc6s5)cc4S(=O)(=O)O)c(O)c3c2)c(O)n2c(nc3ccccc32)c1C#N.

What is the InChIKey of 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid?

The InChIKey is YKASNRBMDHBGEF-GZWIMWIYSA-N. The full InChI is InChI=1S/C44H27N11O11S3.CH4O3S/c1-21-27(20-45)40-46-28-9-5-6-10-33(28)55(40)42(58)37(21)52-49-25-13-11-23-15-35(68-66-65-61)38(39(56)26(23)17-25)53-51-32-18-30(47-41(57)22-7-3-2-4-8-22)31(19-36(32)69(62,63)64)50-54-44-48-29-14-12-24(43(59)60)16-34(29)67-44;1-5(2,3)4/h2-19,56,58,61H,1H3,(H,47,57)(H,59,60)(H,62,63,64);1H3,(H,2,3,4)/b52-49+,53-51+,54-50+;.

What are the key properties of 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid?

2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid has a molecular weight of 1078.07 g/mol, XLogP of 11.22, 13 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 158756582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).