5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

C38H31N9O20S6 — CID 136602182

IUPAC5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)nn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2c(C)cc(S(=O)(=O)O)cc2s1
InChIInChI=1S/C38H31N9O20S6/c1-17-13-26(27(67-10-3-11-69(52,53)54)16-25(17)41-45-38-39-30-18(2)12-21(71(58,59)60)14-28(30)68-38)42-43-31-29(72(61,62)63)15-23-22(34(31)48)8-9-24(35(23)73(64,65)66)40-44-32-33(37(50)51)46-47(36(32)49)19-4-6-20(7-5-19)70(55,56)57/h4-9,12-16,48-49H,3,10-11H2,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b43-42+,44-40+,45-41+
InChIKeyYVTJANXJDHIHBI-YKDWXMSHSA-N
MW1126.11 g/mol
LogP7.25
Rot. Bonds17

About 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (PubChem CID 136602182) has the molecular formula C38H31N9O20S6 and a molecular weight of 1126.11 g/mol. Its IUPAC name is 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
PubChem CID136602182
Molecular FormulaC38H31N9O20S6
Molecular Weight1126.11 g/mol
Exact Mass1125.00
IUPAC Name5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)nn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2c(C)cc(S(=O)(=O)O)cc2s1
InChIInChI=1S/C38H31N9O20S6/c1-17-13-26(27(67-10-3-11-69(52,53)54)16-25(17)41-45-38-39-30-18(2)12-21(71(58,59)60)14-28(30)68-38)42-43-31-29(72(61,62)63)15-23-22(34(31)48)8-9-24(35(23)73(64,65)66)40-44-32-33(37(50)51)46-47(36(32)49)19-4-6-20(7-5-19)70(55,56)57/h4-9,12-16,48-49H,3,10-11H2,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b43-42+,44-40+,45-41+
InChIKeyYVTJANXJDHIHBI-YKDWXMSHSA-N
XLogP7.25
TPSA463.71 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.11
LogP ≤ 57.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

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'}

Analyze 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid
CID 136646033
5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid
CID 136646038
3-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-phenylpyrazol-1-yl]-5-sulfobenzoic acid
CID 136645958
2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 137006963
2-[[4-[[1-hydroxy-6-[[5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-5-sulfonaphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid
CID 137006923
5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)
CID 161060649
carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)
CID 159623398
7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
CID 137091711
6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
CID 136602158
1-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-4-[(4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
CID 135995265
1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
CID 135995264
5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
CID 137094456

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (CID 136602182) is 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)nn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2c(C)cc(S(=O)(=O)O)cc2s1.
What is the InChIKey of 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The InChIKey is YVTJANXJDHIHBI-YKDWXMSHSA-N. The full InChI is InChI=1S/C38H31N9O20S6/c1-17-13-26(27(67-10-3-11-69(52,53)54)16-25(17)41-45-38-39-30-18(2)12-21(71(58,59)60)14-28(30)68-38)42-43-31-29(72(61,62)63)15-23-22(34(31)48)8-9-24(35(23)73(64,65)66)40-44-32-33(37(50)51)46-47(36(32)49)19-4-6-20(7-5-19)70(55,56)57/h4-9,12-16,48-49H,3,10-11H2,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b43-42+,44-40+,45-41+.
What are the key properties of 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid has a molecular weight of 1126.11 g/mol, XLogP of 7.25, 17 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 136602182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).