2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid

C40H30N10O18S6 — CID 135973320

IUPAC2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid
SMILESCc1cc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6ccccc6n5c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(SOOO)c(S(=O)(=O)O)c2s1
InChIInChI=1S/C40H30N10O18S6/c1-18-14-27(29(64-12-5-13-72(55,56)57)16-26(18)45-49-40-43-24-10-11-30(70-67-65-53)37(35(24)69-40)74(61,62)63)46-48-33-31(71-68-66-54)15-21-20(34(33)51)8-9-25(36(21)73(58,59)60)44-47-32-19(2)22(17-41)38-42-23-6-3-4-7-28(23)50(38)39(32)52/h3-4,6-11,14-16,51-54H,5,12-13H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b47-44+,48-46+,49-45+
InChIKeyHLDPNICCVRDECO-VQZWGSAPSA-N
MW1131.13 g/mol
LogP10.40
Rot. Bonds19

About 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid

2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid (PubChem CID 135973320) has the molecular formula C40H30N10O18S6 and a molecular weight of 1131.13 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

Compound Name2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid
PubChem CID135973320
Molecular FormulaC40H30N10O18S6
Molecular Weight1131.13 g/mol
Exact Mass1130.01
IUPAC Name2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid
SMILESCc1cc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6ccccc6n5c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(SOOO)c(S(=O)(=O)O)c2s1
InChIInChI=1S/C40H30N10O18S6/c1-18-14-27(29(64-12-5-13-72(55,56)57)16-26(18)45-49-40-43-24-10-11-30(70-67-65-53)37(35(24)69-40)74(61,62)63)46-48-33-31(71-68-66-54)15-21-20(34(33)51)8-9-25(36(21)73(58,59)60)44-47-32-19(2)22(17-41)38-42-23-6-3-4-7-28(23)50(38)39(32)52/h3-4,6-11,14-16,51-54H,5,12-13H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b47-44+,48-46+,49-45+
InChIKeyHLDPNICCVRDECO-VQZWGSAPSA-N
XLogP10.40
TPSA418.32 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.13
LogP ≤ 510.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid with MolForge

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Related Compounds

2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid
CID 135973253
2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid
CID 160707515
3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid
CID 157423861
2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid
CID 158873061
2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide
CID 161080280
2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-propoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;methanesulfonic acid
CID 137147816
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
2-[[2-benzamido-4-[[6-[(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
CID 135973310
2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 135973304
2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid
CID 158167253
2-[[4-[[4-[(4-cyano-1-hydroxy-3,7-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;sulfur trioxide
CID 157235920
3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)
CID 157058791

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid?
The IUPAC name of 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid (CID 135973320) is 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid.
What is the SMILES notation for 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid?
The canonical SMILES for 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid is Cc1cc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6ccccc6n5c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(SOOO)c(S(=O)(=O)O)c2s1.
What is the InChIKey of 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid?
The InChIKey is HLDPNICCVRDECO-VQZWGSAPSA-N. The full InChI is InChI=1S/C40H30N10O18S6/c1-18-14-27(29(64-12-5-13-72(55,56)57)16-26(18)45-49-40-43-24-10-11-30(70-67-65-53)37(35(24)69-40)74(61,62)63)46-48-33-31(71-68-66-54)15-21-20(34(33)51)8-9-25(36(21)73(58,59)60)44-47-32-19(2)22(17-41)38-42-23-6-3-4-7-28(23)50(38)39(32)52/h3-4,6-11,14-16,51-54H,5,12-13H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b47-44+,48-46+,49-45+.
What are the key properties of 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid?
2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 1131.13 g/mol, XLogP of 10.40, 19 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 135973320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).