7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C38H34N8O14S3 — CID 137200909

IUPAC7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccc(N)c(S(=O)(=O)O)c5)ccc4c3O)cc2OC)c(OC)cc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C38H34N8O14S3/c1-57-31-17-28(32(58-2)16-27(31)42-41-21-5-9-24(10-6-21)61(48,49)50)43-44-29-18-34(60-4)30(19-33(29)59-3)45-46-37-36(63(54,55)56)14-20-13-22(7-11-25(20)38(37)47)40-23-8-12-26(39)35(15-23)62(51,52)53/h5-19,40,47H,39H2,1-4H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-41+,44-43+,46-45+
InChIKeyVUOFODFVVUISGY-NOGTXXKZSA-N
MW922.93 g/mol
LogP8.89
Rot. Bonds15

About 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137200909) has the molecular formula C38H34N8O14S3 and a molecular weight of 922.93 g/mol. Its IUPAC name is 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID137200909
Molecular FormulaC38H34N8O14S3
Molecular Weight922.93 g/mol
Exact Mass922.14
IUPAC Name7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccc(N)c(S(=O)(=O)O)c5)ccc4c3O)cc2OC)c(OC)cc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C38H34N8O14S3/c1-57-31-17-28(32(58-2)16-27(31)42-41-21-5-9-24(10-6-21)61(48,49)50)43-44-29-18-34(60-4)30(19-33(29)59-3)45-46-37-36(63(54,55)56)14-20-13-22(7-11-25(20)38(37)47)40-23-8-12-26(39)35(15-23)62(51,52)53/h5-19,40,47H,39H2,1-4H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-41+,44-43+,46-45+
InChIKeyVUOFODFVVUISGY-NOGTXXKZSA-N
XLogP8.89
TPSA332.47 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500922.93
LogP ≤ 58.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid with MolForge

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Related Compounds

4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137126017
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
2-[[2-(4-amino-3-sulfoanilino)-6-[[6-[(2,4-disulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 121389170
7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280006
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137142815
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
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

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 137200909) is 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is COc1cc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccc(N)c(S(=O)(=O)O)c5)ccc4c3O)cc2OC)c(OC)cc1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is VUOFODFVVUISGY-NOGTXXKZSA-N. The full InChI is InChI=1S/C38H34N8O14S3/c1-57-31-17-28(32(58-2)16-27(31)42-41-21-5-9-24(10-6-21)61(48,49)50)43-44-29-18-34(60-4)30(19-33(29)59-3)45-46-37-36(63(54,55)56)14-20-13-22(7-11-25(20)38(37)47)40-23-8-12-26(39)35(15-23)62(51,52)53/h5-19,40,47H,39H2,1-4H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-41+,44-43+,46-45+.
What are the key properties of 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 922.93 g/mol, XLogP of 8.89, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137200909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).