3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C140H107ClFN27O53S15 — CID 158413407

IUPAC3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCCCCc1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)cc1.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(F)cc4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cccc(OCC(O)CO)c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.[C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)c(C)c1.[C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)c(Cl)c1
InChIInChI=1S/C30H27N5O10S3.C29H25N5O13S3.C28H20N6O10S3.C27H17ClN6O10S3.C26H18FN5O10S3/c1-2-3-4-17-5-7-19(8-6-17)32-33-25-11-12-26(23-15-20(47(38,39)40)9-10-21(23)25)34-35-29-27(46-45-44-37)13-18-14-28(48(41,42)43)24(31)16-22(18)30(29)36;30-23-12-21-15(9-27(23)50(42,43)44)8-26(48-47-46-38)28(29(21)37)34-33-25-7-6-24(20-5-4-19(11-22(20)25)49(39,40)41)32-31-16-2-1-3-18(10-16)45-14-17(36)13-35;1-14-9-16(30-2)3-6-22(14)31-32-23-7-8-24(20-12-17(46(37,38)39)4-5-18(20)23)33-34-27-25(45-44-43-36)10-15-11-26(47(40,41)42)21(29)13-19(15)28(27)35;1-30-14-2-5-23(19(28)10-14)33-31-21-6-7-22(18-11-15(46(37,38)39)3-4-16(18)21)32-34-26-24(45-44-43-36)8-13-9-25(47(40,41)42)20(29)12-17(13)27(26)35;27-14-1-3-15(4-2-14)29-30-21-7-8-22(19-11-16(44(35,36)37)5-6-17(19)21)31-32-25-23(43-42-41-34)9-13-10-24(45(38,39)40)20(28)12-18(13)26(25)33/h5-16,36-37H,2-4,31H2,1H3,(H,38,39,40)(H,41,42,43);1-12,17,35-38H,13-14,30H2,(H,39,40,41)(H,42,43,44);3-13,35-36H,29H2,1H3,(H,37,38,39)(H,40,41,42);2-12,35-36H,29H2,(H,37,38,39)(H,40,41,42);1-12,33-34H,28H2,(H,35,36,37)(H,38,39,40)/b33-32+,35-34+;2*32-31+,34-33+;33-31+,34-32+;30-29+,32-31+
InChIKeyGZOXFSLUQKXTBR-LTFUODNESA-N
MW3550.99 g/mol
LogP37.44
Rot. Bonds52

About 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 158413407) has the molecular formula C140H107ClFN27O53S15 and a molecular weight of 3550.99 g/mol. Its IUPAC name is 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID158413407
Molecular FormulaC140H107ClFN27O53S15
Molecular Weight3550.99 g/mol
Exact Mass3547.20
IUPAC Name3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCCCCc1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)cc1.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(F)cc4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cccc(OCC(O)CO)c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.[C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)c(C)c1.[C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)c(Cl)c1
InChIInChI=1S/C30H27N5O10S3.C29H25N5O13S3.C28H20N6O10S3.C27H17ClN6O10S3.C26H18FN5O10S3/c1-2-3-4-17-5-7-19(8-6-17)32-33-25-11-12-26(23-15-20(47(38,39)40)9-10-21(23)25)34-35-29-27(46-45-44-37)13-18-14-28(48(41,42)43)24(31)16-22(18)30(29)36;30-23-12-21-15(9-27(23)50(42,43)44)8-26(48-47-46-38)28(29(21)37)34-33-25-7-6-24(20-5-4-19(11-22(20)25)49(39,40)41)32-31-16-2-1-3-18(10-16)45-14-17(36)13-35;1-14-9-16(30-2)3-6-22(14)31-32-23-7-8-24(20-12-17(46(37,38)39)4-5-18(20)23)33-34-27-25(45-44-43-36)10-15-11-26(47(40,41)42)21(29)13-19(15)28(27)35;1-30-14-2-5-23(19(28)10-14)33-31-21-6-7-22(18-11-15(46(37,38)39)3-4-16(18)21)32-34-26-24(45-44-43-36)8-13-9-25(47(40,41)42)20(29)12-17(13)27(26)35;27-14-1-3-15(4-2-14)29-30-21-7-8-22(19-11-16(44(35,36)37)5-6-17(19)21)31-32-25-23(43-42-41-34)9-13-10-24(45(38,39)40)20(28)12-18(13)26(25)33/h5-16,36-37H,2-4,31H2,1H3,(H,38,39,40)(H,41,42,43);1-12,17,35-38H,13-14,30H2,(H,39,40,41)(H,42,43,44);3-13,35-36H,29H2,1H3,(H,37,38,39)(H,40,41,42);2-12,35-36H,29H2,(H,37,38,39)(H,40,41,42);1-12,33-34H,28H2,(H,35,36,37)(H,38,39,40)/b33-32+,35-34+;2*32-31+,34-33+;33-31+,34-32+;30-29+,32-31+
InChIKeyGZOXFSLUQKXTBR-LTFUODNESA-N
XLogP37.44
TPSA1274.01 Ų
H-Bond Donors27
H-Bond Acceptors73
Rotatable Bonds52
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003550.99
LogP ≤ 537.44
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1073

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid with MolForge

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Related Compounds

3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962562
3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962583
3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974873
3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962530
5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
CID 135962525
3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962589
3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 135995359
3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974901
2-amino-6-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;2-amino-5-hydroxy-6-[[4-[(4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;1-amino-5-hydroxy-6-[[7-sulfo-4-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-amino-5-hydroxy-6-[[7-sulfo-4-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;2-amino-5-hydroxy-6-[[7-sulfo-4-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 157299530
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
3-amino-6-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;8-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[6-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]quinoline-2-carboxylic acid;7-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-5-methyl-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-8-hydroxyquinoline-5-sulfonic acid;3-[[4-[2-(9,10-dioxoanthracen-1-yl)oxyethylamino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-6-[[7-sulfo-4-[(5-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 158736814
6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 145275973

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 158413407) is 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is CCCCc1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)cc1.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(F)cc4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cccc(OCC(O)CO)c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.[C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)c(C)c1.[C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)c(Cl)c1.
What is the InChIKey of 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is GZOXFSLUQKXTBR-LTFUODNESA-N. The full InChI is InChI=1S/C30H27N5O10S3.C29H25N5O13S3.C28H20N6O10S3.C27H17ClN6O10S3.C26H18FN5O10S3/c1-2-3-4-17-5-7-19(8-6-17)32-33-25-11-12-26(23-15-20(47(38,39)40)9-10-21(23)25)34-35-29-27(46-45-44-37)13-18-14-28(48(41,42)43)24(31)16-22(18)30(29)36;30-23-12-21-15(9-27(23)50(42,43)44)8-26(48-47-46-38)28(29(21)37)34-33-25-7-6-24(20-5-4-19(11-22(20)25)49(39,40)41)32-31-16-2-1-3-18(10-16)45-14-17(36)13-35;1-14-9-16(30-2)3-6-22(14)31-32-23-7-8-24(20-12-17(46(37,38)39)4-5-18(20)23)33-34-27-25(45-44-43-36)10-15-11-26(47(40,41)42)21(29)13-19(15)28(27)35;1-30-14-2-5-23(19(28)10-14)33-31-21-6-7-22(18-11-15(46(37,38)39)3-4-16(18)21)32-34-26-24(45-44-43-36)8-13-9-25(47(40,41)42)20(29)12-17(13)27(26)35;27-14-1-3-15(4-2-14)29-30-21-7-8-22(19-11-16(44(35,36)37)5-6-17(19)21)31-32-25-23(43-42-41-34)9-13-10-24(45(38,39)40)20(28)12-18(13)26(25)33/h5-16,36-37H,2-4,31H2,1H3,(H,38,39,40)(H,41,42,43);1-12,17,35-38H,13-14,30H2,(H,39,40,41)(H,42,43,44);3-13,35-36H,29H2,1H3,(H,37,38,39)(H,40,41,42);2-12,35-36H,29H2,(H,37,38,39)(H,40,41,42);1-12,33-34H,28H2,(H,35,36,37)(H,38,39,40)/b33-32+,35-34+;2*32-31+,34-33+;33-31+,34-32+;30-29+,32-31+.
What are the key properties of 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 3550.99 g/mol, XLogP of 37.44, 52 rotatable bonds, 27 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[[4-[(4-butylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(2-chloro-4-isocyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-6-[[4-[(4-fluorophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;3-amino-5-hydroxy-6-[[4-[(4-isocyano-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 158413407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).