[3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid

C48H41N7O14S4 — CID 135779211

IUPAC[3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid
SMILESCCOc1cc(/N=N/c2ccc(/N=N/c3cc(CS(=O)(=O)O)ccc3OS(C)(=O)=O)c3ccccc23)c2cc(S(=O)(=O)OC)ccc2c1/N=N/c1c(OS(C)(=O)=O)cc2cc(Nc3ccccc3)ccc2c1O
InChIInChI=1S/C48H41N7O14S4/c1-5-67-44-27-41(52-50-39-20-21-40(36-14-10-9-13-35(36)39)51-53-42-23-29(28-72(61,62)63)15-22-43(42)68-70(3,57)58)38-26-33(73(64,65)66-2)17-19-37(38)46(44)54-55-47-45(69-71(4,59)60)25-30-24-32(16-18-34(30)48(47)56)49-31-11-7-6-8-12-31/h6-27,49,56H,5,28H2,1-4H3,(H,61,62,63)/b52-50+,53-51+,55-54+
InChIKeyYVKPJEXSVIHQHM-VPCPUFCVSA-N
MW1068.16 g/mol
LogP11.64
Rot. Bonds18

About [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid

[3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid (PubChem CID 135779211) has the molecular formula C48H41N7O14S4 and a molecular weight of 1068.16 g/mol. Its IUPAC name is [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid
PubChem CID135779211
Molecular FormulaC48H41N7O14S4
Molecular Weight1068.16 g/mol
Exact Mass1067.16
IUPAC Name[3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid
SMILESCCOc1cc(/N=N/c2ccc(/N=N/c3cc(CS(=O)(=O)O)ccc3OS(C)(=O)=O)c3ccccc23)c2cc(S(=O)(=O)OC)ccc2c1/N=N/c1c(OS(C)(=O)=O)cc2cc(Nc3ccccc3)ccc2c1O
InChIInChI=1S/C48H41N7O14S4/c1-5-67-44-27-41(52-50-39-20-21-40(36-14-10-9-13-35(36)39)51-53-42-23-29(28-72(61,62)63)15-22-43(42)68-70(3,57)58)38-26-33(73(64,65)66-2)17-19-37(38)46(44)54-55-47-45(69-71(4,59)60)25-30-24-32(16-18-34(30)48(47)56)49-31-11-7-6-8-12-31/h6-27,49,56H,5,28H2,1-4H3,(H,61,62,63)/b52-50+,53-51+,55-54+
InChIKeyYVKPJEXSVIHQHM-VPCPUFCVSA-N
XLogP11.64
TPSA300.13 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.16
LogP ≤ 511.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid with MolForge

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Related Compounds

4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137492443
3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492570
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 17263
6-anilino-2-[[2-methoxy-4-[[4-[(2-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-ol
CID 140963156
3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136594043
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 140963085
7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137126017
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
CID 140963118

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid?
The IUPAC name of [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid (CID 135779211) is [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid.
What is the SMILES notation for [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid?
The canonical SMILES for [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid is CCOc1cc(/N=N/c2ccc(/N=N/c3cc(CS(=O)(=O)O)ccc3OS(C)(=O)=O)c3ccccc23)c2cc(S(=O)(=O)OC)ccc2c1/N=N/c1c(OS(C)(=O)=O)cc2cc(Nc3ccccc3)ccc2c1O.
What is the InChIKey of [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid?
The InChIKey is YVKPJEXSVIHQHM-VPCPUFCVSA-N. The full InChI is InChI=1S/C48H41N7O14S4/c1-5-67-44-27-41(52-50-39-20-21-40(36-14-10-9-13-35(36)39)51-53-42-23-29(28-72(61,62)63)15-22-43(42)68-70(3,57)58)38-26-33(73(64,65)66-2)17-19-37(38)46(44)54-55-47-45(69-71(4,59)60)25-30-24-32(16-18-34(30)48(47)56)49-31-11-7-6-8-12-31/h6-27,49,56H,5,28H2,1-4H3,(H,61,62,63)/b52-50+,53-51+,55-54+.
What are the key properties of [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid?
[3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid has a molecular weight of 1068.16 g/mol, XLogP of 11.64, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[4-[(6-anilino-1-hydroxy-3-methylsulfonyloxynaphthalen-2-yl)diazenyl]-3-ethoxy-7-methoxysulfonylnaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-methylsulfonyloxyphenyl]methanesulfonic acid is sourced from PubChem (CID 135779211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).