2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid

C31H32N6O12S7 — CID 58163389

IUPAC2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid
SMILESCc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(N)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1
InChIInChI=1S/C31H32N6O12S7/c1-17-11-22(32)26(50-7-3-9-53(38,39)40)15-23(17)34-36-25-12-18(2)24(16-27(25)51-8-4-10-54(41,42)43)35-37-31-33-29-28(56(47,48)49)13-19-5-6-20(55(44,45)46)14-21(19)30(29)52-31/h5-6,11-16H,3-4,7-10,32H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b36-34+,37-35+
InChIKeyAZGUABNSEBEQBH-VHJMTFITSA-N
MW905.10 g/mol
LogP7.71
Rot. Bonds16

About 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid

2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid (PubChem CID 58163389) has the molecular formula C31H32N6O12S7 and a molecular weight of 905.10 g/mol. Its IUPAC name is 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid.

Molecular Properties

Compound Name2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid
PubChem CID58163389
Molecular FormulaC31H32N6O12S7
Molecular Weight905.10 g/mol
Exact Mass904.01
IUPAC Name2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid
SMILESCc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(N)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1
InChIInChI=1S/C31H32N6O12S7/c1-17-11-22(32)26(50-7-3-9-53(38,39)40)15-23(17)34-36-25-12-18(2)24(16-27(25)51-8-4-10-54(41,42)43)35-37-31-33-29-28(56(47,48)49)13-19-5-6-20(55(44,45)46)14-21(19)30(29)52-31/h5-6,11-16H,3-4,7-10,32H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b36-34+,37-35+
InChIKeyAZGUABNSEBEQBH-VHJMTFITSA-N
XLogP7.71
TPSA305.83 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.10
LogP ≤ 57.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid
CID 58163341
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
2-[[4-[[4-[(4-cyano-1-hydroxy-8-methoxy-3-methyl-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 159345379
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-[[4-[[4-[(7-acetamido-4-cyano-1-hydroxy-3-methyl-8-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 161139539
2-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;bis(sulfur trioxide)
CID 157278424
CID 135979221
CID 135979221
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
2-[[2-acetamido-4-[[4-[(7-chloro-4-cyano-1-hydroxy-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,7-disulfonic acid
CID 136600875
2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide
CID 160868047
2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide
CID 162252924
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid?
The IUPAC name of 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid (CID 58163389) is 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid.
What is the SMILES notation for 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid?
The canonical SMILES for 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid is Cc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(N)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1.
What is the InChIKey of 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid?
The InChIKey is AZGUABNSEBEQBH-VHJMTFITSA-N. The full InChI is InChI=1S/C31H32N6O12S7/c1-17-11-22(32)26(50-7-3-9-53(38,39)40)15-23(17)34-36-25-12-18(2)24(16-27(25)51-8-4-10-54(41,42)43)35-37-31-33-29-28(56(47,48)49)13-19-5-6-20(55(44,45)46)14-21(19)30(29)52-31/h5-6,11-16H,3-4,7-10,32H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b36-34+,37-35+.
What are the key properties of 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid?
2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid has a molecular weight of 905.10 g/mol, XLogP of 7.71, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid is sourced from PubChem (CID 58163389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).