5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid

C45H37N13O5S — CID 135587698

IUPAC5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid
SMILESCc1cc2ccc(/N=N/c3ccc(N)cc3N)cc2c(O)c1/N=N/c1ccc(Nc2ccc(/N=N/c3ccc4ccc(/N=N/c5ccc(N)cc5N)cc4c3O)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C45H37N13O5S/c1-24-18-26-3-8-32(53-56-39-16-6-28(47)20-37(39)49)22-35(26)45(60)43(24)58-54-33-13-17-40(42(23-33)64(61,62)63)50-29-9-11-30(12-10-29)51-57-41-14-4-25-2-7-31(21-34(25)44(41)59)52-55-38-15-5-27(46)19-36(38)48/h2-23,50,59-60H,46-49H2,1H3,(H,61,62,63)/b55-52+,56-53+,57-51+,58-54+
InChIKeyBPIBQYWTYLWQPX-MVUAVGEUSA-N
MW871.94 g/mol
LogP12.69
Rot. Bonds11

About 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid

5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid (PubChem CID 135587698) has the molecular formula C45H37N13O5S and a molecular weight of 871.94 g/mol. Its IUPAC name is 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid
PubChem CID135587698
Molecular FormulaC45H37N13O5S
Molecular Weight871.94 g/mol
Exact Mass871.28
IUPAC Name5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid
SMILESCc1cc2ccc(/N=N/c3ccc(N)cc3N)cc2c(O)c1/N=N/c1ccc(Nc2ccc(/N=N/c3ccc4ccc(/N=N/c5ccc(N)cc5N)cc4c3O)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C45H37N13O5S/c1-24-18-26-3-8-32(53-56-39-16-6-28(47)20-37(39)49)22-35(26)45(60)43(24)58-54-33-13-17-40(42(23-33)64(61,62)63)50-29-9-11-30(12-10-29)51-57-41-14-4-25-2-7-31(21-34(25)44(41)59)52-55-38-15-5-27(46)19-36(38)48/h2-23,50,59-60H,46-49H2,1H3,(H,61,62,63)/b55-52+,56-53+,57-51+,58-54+
InChIKeyBPIBQYWTYLWQPX-MVUAVGEUSA-N
XLogP12.69
TPSA309.82 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500871.94
LogP ≤ 512.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

CID 170854148
CID 170854148
sodium 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 137099563
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate
CID 102269763
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142625508
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135848711
6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136694712
4-[[8-amino-7-[[4-[4-[(4-amino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
CID 142625509
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 54421966
2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
CID 157271428
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 142625511

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid?
The IUPAC name of 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid (CID 135587698) is 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid.
What is the SMILES notation for 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid?
The canonical SMILES for 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid is Cc1cc2ccc(/N=N/c3ccc(N)cc3N)cc2c(O)c1/N=N/c1ccc(Nc2ccc(/N=N/c3ccc4ccc(/N=N/c5ccc(N)cc5N)cc4c3O)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid?
The InChIKey is BPIBQYWTYLWQPX-MVUAVGEUSA-N. The full InChI is InChI=1S/C45H37N13O5S/c1-24-18-26-3-8-32(53-56-39-16-6-28(47)20-37(39)49)22-35(26)45(60)43(24)58-54-33-13-17-40(42(23-33)64(61,62)63)50-29-9-11-30(12-10-29)51-57-41-14-4-25-2-7-31(21-34(25)44(41)59)52-55-38-15-5-27(46)19-36(38)48/h2-23,50,59-60H,46-49H2,1H3,(H,61,62,63)/b55-52+,56-53+,57-51+,58-54+.
What are the key properties of 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid?
5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid has a molecular weight of 871.94 g/mol, XLogP of 12.69, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid is sourced from PubChem (CID 135587698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).