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

C151H111N31O56S13 — CID 158736814

IUPAC3-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
SMILESCc1cc(/N=N/c2cc(OCC(O)CO)c(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2C)c(OCC(O)CO)cc1/N=N/c1cccc(SOOO)c1.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5cnc6ccc(SOOO)cc6c5)c5ccc(C(=O)O)nc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5c(c4)C(=O)NC5=O)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.O=C1c2ccccc2C(=O)c2c(OCCNc3nc(O)nc(Nc4cc5cc(/N=N/c6ccc(/N=N/c7ccc8c(S(=O)(=O)O)cccc8c7)c7ccc(S(=O)(=O)O)cc67)c(SOOO)cc5cc4S(=O)(=O)O)n3)cccc21
InChIInChI=1S/C49H33N9O16S4.C39H25N9O15S4.C35H35N7O13S2.C28H18N6O12S3/c59-45-32-6-1-2-7-33(32)46(60)44-34(45)8-4-9-40(44)72-18-17-50-47-52-48(54-49(61)53-47)51-39-21-26-20-38(41(75-74-73-62)22-27(26)23-43(39)78(69,70)71)58-57-37-16-15-36(31-14-12-29(24-35(31)37)76(63,64)65)56-55-28-11-13-30-25(19-28)5-3-10-42(30)77(66,67)68;40-27-16-25-18(14-35(27)67(57,58)59)13-34(65-63-61-53)37(38(25)49)48-46-31-8-7-29(23-3-2-22(15-26(23)31)66(54,55)56)45-47-32-10-9-30(24-4-6-33(39(50)51)42-36(24)32)44-43-20-11-19-12-21(64-62-60-52)1-5-28(19)41-17-20;1-19-9-28(31(52-17-22(45)15-43)12-26(19)38-37-21-5-3-6-24(11-21)56-55-54-48)40-39-27-13-32(53-18-23(46)16-44)29(10-20(27)2)41-42-30-14-33(57(49,50)51)25-7-4-8-36-34(25)35(30)47;29-20-11-17-12(8-24(20)49(42,43)44)7-23(47-46-45-38)25(26(17)35)34-33-22-6-5-21(15-4-2-14(10-18(15)22)48(39,40)41)32-31-13-1-3-16-19(9-13)28(37)30-27(16)36/h1-16,19-24,62H,17-18H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,50,51,52,53,54,61);1-17,49,52-53H,40H2,(H,50,51)(H,54,55,56)(H,57,58,59);3-14,22-23,43-48H,15-18H2,1-2H3,(H,49,50,51);1-11,35,38H,29H2,(H,30,36,37)(H,39,40,41)(H,42,43,44)/b56-55+,58-57+;44-43+,47-45+,48-46+;38-37+,40-39+,42-41+;32-31+,34-33+
InChIKeyILTYMRWGISQDQJ-XTGGVCFXSA-N
MW3672.58 g/mol
LogP33.58
Rot. Bonds59

About 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

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 (PubChem CID 158736814) has the molecular formula C151H111N31O56S13 and a molecular weight of 3672.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158736814
Molecular FormulaC151H111N31O56S13
Molecular Weight3672.58 g/mol
Exact Mass3669.32
IUPAC Name3-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
SMILESCc1cc(/N=N/c2cc(OCC(O)CO)c(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2C)c(OCC(O)CO)cc1/N=N/c1cccc(SOOO)c1.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5cnc6ccc(SOOO)cc6c5)c5ccc(C(=O)O)nc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5c(c4)C(=O)NC5=O)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.O=C1c2ccccc2C(=O)c2c(OCCNc3nc(O)nc(Nc4cc5cc(/N=N/c6ccc(/N=N/c7ccc8c(S(=O)(=O)O)cccc8c7)c7ccc(S(=O)(=O)O)cc67)c(SOOO)cc5cc4S(=O)(=O)O)n3)cccc21
InChIInChI=1S/C49H33N9O16S4.C39H25N9O15S4.C35H35N7O13S2.C28H18N6O12S3/c59-45-32-6-1-2-7-33(32)46(60)44-34(45)8-4-9-40(44)72-18-17-50-47-52-48(54-49(61)53-47)51-39-21-26-20-38(41(75-74-73-62)22-27(26)23-43(39)78(69,70)71)58-57-37-16-15-36(31-14-12-29(24-35(31)37)76(63,64)65)56-55-28-11-13-30-25(19-28)5-3-10-42(30)77(66,67)68;40-27-16-25-18(14-35(27)67(57,58)59)13-34(65-63-61-53)37(38(25)49)48-46-31-8-7-29(23-3-2-22(15-26(23)31)66(54,55)56)45-47-32-10-9-30(24-4-6-33(39(50)51)42-36(24)32)44-43-20-11-19-12-21(64-62-60-52)1-5-28(19)41-17-20;1-19-9-28(31(52-17-22(45)15-43)12-26(19)38-37-21-5-3-6-24(11-21)56-55-54-48)40-39-27-13-32(53-18-23(46)16-44)29(10-20(27)2)41-42-30-14-33(57(49,50)51)25-7-4-8-36-34(25)35(30)47;29-20-11-17-12(8-24(20)49(42,43)44)7-23(47-46-45-38)25(26(17)35)34-33-22-6-5-21(15-4-2-14(10-18(15)22)48(39,40)41)32-31-13-1-3-16-19(9-13)28(37)30-27(16)36/h1-16,19-24,62H,17-18H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,50,51,52,53,54,61);1-17,49,52-53H,40H2,(H,50,51)(H,54,55,56)(H,57,58,59);3-14,22-23,43-48H,15-18H2,1-2H3,(H,49,50,51);1-11,35,38H,29H2,(H,30,36,37)(H,39,40,41)(H,42,43,44)/b56-55+,58-57+;44-43+,47-45+,48-46+;38-37+,40-39+,42-41+;32-31+,34-33+
InChIKeyILTYMRWGISQDQJ-XTGGVCFXSA-N
XLogP33.58
TPSA1336.19 Ų
H-Bond Donors27
H-Bond Acceptors82
Rotatable Bonds59
Heavy Atoms251
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003672.58
LogP ≤ 533.58
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1082

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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'}

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/N=N/c2cc(OCC(O)CO)c(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2C)c(OCC(O)CO)cc1/N=N/c1cccc(SOOO)c1.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5cnc6ccc(SOOO)cc6c5)c5ccc(C(=O)O)nc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5c(c4)C(=O)NC5=O)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.O=C1c2ccccc2C(=O)c2c(OCCNc3nc(O)nc(Nc4cc5cc(/N=N/c6ccc(/N=N/c7ccc8c(S(=O)(=O)O)cccc8c7)c7ccc(S(=O)(=O)O)cc67)c(SOOO)cc5cc4S(=O)(=O)O)n3)cccc21.
What is the InChIKey of 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?
The InChIKey is ILTYMRWGISQDQJ-XTGGVCFXSA-N. The full InChI is InChI=1S/C49H33N9O16S4.C39H25N9O15S4.C35H35N7O13S2.C28H18N6O12S3/c59-45-32-6-1-2-7-33(32)46(60)44-34(45)8-4-9-40(44)72-18-17-50-47-52-48(54-49(61)53-47)51-39-21-26-20-38(41(75-74-73-62)22-27(26)23-43(39)78(69,70)71)58-57-37-16-15-36(31-14-12-29(24-35(31)37)76(63,64)65)56-55-28-11-13-30-25(19-28)5-3-10-42(30)77(66,67)68;40-27-16-25-18(14-35(27)67(57,58)59)13-34(65-63-61-53)37(38(25)49)48-46-31-8-7-29(23-3-2-22(15-26(23)31)66(54,55)56)45-47-32-10-9-30(24-4-6-33(39(50)51)42-36(24)32)44-43-20-11-19-12-21(64-62-60-52)1-5-28(19)41-17-20;1-19-9-28(31(52-17-22(45)15-43)12-26(19)38-37-21-5-3-6-24(11-21)56-55-54-48)40-39-27-13-32(53-18-23(46)16-44)29(10-20(27)2)41-42-30-14-33(57(49,50)51)25-7-4-8-36-34(25)35(30)47;29-20-11-17-12(8-24(20)49(42,43)44)7-23(47-46-45-38)25(26(17)35)34-33-22-6-5-21(15-4-2-14(10-18(15)22)48(39,40)41)32-31-13-1-3-16-19(9-13)28(37)30-27(16)36/h1-16,19-24,62H,17-18H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,50,51,52,53,54,61);1-17,49,52-53H,40H2,(H,50,51)(H,54,55,56)(H,57,58,59);3-14,22-23,43-48H,15-18H2,1-2H3,(H,49,50,51);1-11,35,38H,29H2,(H,30,36,37)(H,39,40,41)(H,42,43,44)/b56-55+,58-57+;44-43+,47-45+,48-46+;38-37+,40-39+,42-41+;32-31+,34-33+.
What are the key properties of 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?
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 has a molecular weight of 3672.58 g/mol, XLogP of 33.58, 59 rotatable bonds, 27 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158736814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).