8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid

C59H44N12O32S9 — CID 159584160

IUPAC8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
SMILESNc1c(Nc2ccccc2)ccc2c(O)c(/N=N/c3ccc4c(O)c(/N=N/c5ccccc5S(=O)(=O)O)c(SOOO)cc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc12.[H]/N=N/c1ccc2c(O)c(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OSOOO)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C32H24N6O14S4.C27H20N6O18S5/c33-27-19-15-26(55(45,46)47)29(31(40)17(19)10-12-22(27)34-16-6-2-1-3-7-16)38-36-23-13-11-18-20(32(23)56(48,49)50)14-24(53-52-51-41)28(30(18)39)37-35-21-8-4-5-9-25(21)54(42,43)44;1-11-4-19(31-33-25-23(55(43,44)45)9-16-15(26(25)35)2-3-17(29-28)27(16)56(46,47)48)22(49-52-51-50-36)10-18(11)30-32-20-7-13(53(37,38)39)5-12-6-14(54(40,41)42)8-21(34)24(12)20/h1-15,34,39-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50);2-10,28,34-36H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b37-35+,38-36+;29-28+,32-30+,33-31+
InChIKeyMJKAMYTXRHZPET-CUXQXSMWSA-N
MW1721.66 g/mol
LogP14.29
Rot. Bonds25

About 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid

8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 159584160) has the molecular formula C59H44N12O32S9 and a molecular weight of 1721.66 g/mol. Its IUPAC name is 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
PubChem CID159584160
Molecular FormulaC59H44N12O32S9
Molecular Weight1721.66 g/mol
Exact Mass1719.97
IUPAC Name8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
SMILESNc1c(Nc2ccccc2)ccc2c(O)c(/N=N/c3ccc4c(O)c(/N=N/c5ccccc5S(=O)(=O)O)c(SOOO)cc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc12.[H]/N=N/c1ccc2c(O)c(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OSOOO)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C32H24N6O14S4.C27H20N6O18S5/c33-27-19-15-26(55(45,46)47)29(31(40)17(19)10-12-22(27)34-16-6-2-1-3-7-16)38-36-23-13-11-18-20(32(23)56(48,49)50)14-24(53-52-51-41)28(30(18)39)37-35-21-8-4-5-9-25(21)54(42,43)44;1-11-4-19(31-33-25-23(55(43,44)45)9-16-15(26(25)35)2-3-17(29-28)27(16)56(46,47)48)22(49-52-51-50-36)10-18(11)30-32-20-7-13(53(37,38)39)5-12-6-14(54(40,41)42)8-21(34)24(12)20/h1-15,34,39-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50);2-10,28,34-36H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b37-35+,38-36+;29-28+,32-30+,33-31+
InChIKeyMJKAMYTXRHZPET-CUXQXSMWSA-N
XLogP14.29
TPSA721.26 Ų
H-Bond Donors16
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.66
LogP ≤ 514.29
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1039

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid?
The IUPAC name of 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid (CID 159584160) is 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid?
The canonical SMILES for 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid is Nc1c(Nc2ccccc2)ccc2c(O)c(/N=N/c3ccc4c(O)c(/N=N/c5ccccc5S(=O)(=O)O)c(SOOO)cc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc12.[H]/N=N/c1ccc2c(O)c(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OSOOO)c(S(=O)(=O)O)cc2c1S(=O)(=O)O.
What is the InChIKey of 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid?
The InChIKey is MJKAMYTXRHZPET-CUXQXSMWSA-N. The full InChI is InChI=1S/C32H24N6O14S4.C27H20N6O18S5/c33-27-19-15-26(55(45,46)47)29(31(40)17(19)10-12-22(27)34-16-6-2-1-3-7-16)38-36-23-13-11-18-20(32(23)56(48,49)50)14-24(53-52-51-41)28(30(18)39)37-35-21-8-4-5-9-25(21)54(42,43)44;1-11-4-19(31-33-25-23(55(43,44)45)9-16-15(26(25)35)2-3-17(29-28)27(16)56(46,47)48)22(49-52-51-50-36)10-18(11)30-32-20-7-13(53(37,38)39)5-12-6-14(54(40,41)42)8-21(34)24(12)20/h1-15,34,39-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50);2-10,28,34-36H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b37-35+,38-36+;29-28+,32-30+,33-31+.
What are the key properties of 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid?
8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1721.66 g/mol, XLogP of 14.29, 25 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-anilino-4-hydroxy-3-[[5-hydroxy-1-sulfo-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;2-diazenyl-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(trioxidanylsulfanyloxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 159584160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).