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

C60H44N12O32S9 — CID 121389170

IUPAC2-[[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
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3c(Nc4ccc(N)c(S(=O)(=O)O)c4)ccc4c(O)c(/N=N/c5ccc6c(O)c(/N=N/c7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)c(S(=O)(=O)O)cc6c5)c(S(=O)(=O)O)cc34)ccc2c1O
InChIInChI=1S/C60H44N12O32S9/c1-25-13-43(46(104-2)24-42(25)66-68-44-19-31(106(80,81)82)15-27-16-32(107(83,84)85)20-45(73)52(27)44)67-72-56-51(112(98,99)100)23-37-35(59(56)76)8-12-41(60(37)113(101,102)103)65-69-53-36-22-50(111(95,96)97)55(58(75)34(36)7-11-40(53)62-28-4-9-38(61)47(18-28)108(86,87)88)70-63-29-3-6-33-26(14-29)17-49(110(92,93)94)54(57(33)74)71-64-39-10-5-30(105(77,78)79)21-48(39)109(89,90)91/h3-24,62,73-76H,61H2,1-2H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)/b68-66+,69-65+,70-63+,71-64+,72-67+
InChIKeyFUDURVWUYXHOIR-FRFBWTRWSA-N
MW1733.67 g/mol
LogP12.06
Rot. Bonds22

About 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

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 (PubChem CID 121389170) has the molecular formula C60H44N12O32S9 and a molecular weight of 1733.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID121389170
Molecular FormulaC60H44N12O32S9
Molecular Weight1733.67 g/mol
Exact Mass1731.97
IUPAC Name2-[[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
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3c(Nc4ccc(N)c(S(=O)(=O)O)c4)ccc4c(O)c(/N=N/c5ccc6c(O)c(/N=N/c7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)c(S(=O)(=O)O)cc6c5)c(S(=O)(=O)O)cc34)ccc2c1O
InChIInChI=1S/C60H44N12O32S9/c1-25-13-43(46(104-2)24-42(25)66-68-44-19-31(106(80,81)82)15-27-16-32(107(83,84)85)20-45(73)52(27)44)67-72-56-51(112(98,99)100)23-37-35(59(56)76)8-12-41(60(37)113(101,102)103)65-69-53-36-22-50(111(95,96)97)55(58(75)34(36)7-11-40(53)62-28-4-9-38(61)47(18-28)108(86,87)88)70-63-29-3-6-33-26(14-29)17-49(110(92,93)94)54(57(33)74)71-64-39-10-5-30(105(77,78)79)21-48(39)109(89,90)91/h3-24,62,73-76H,61H2,1-2H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)/b68-66+,69-65+,70-63+,71-64+,72-67+
InChIKeyFUDURVWUYXHOIR-FRFBWTRWSA-N
XLogP12.06
TPSA741.13 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.67
LogP ≤ 512.06
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

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 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 with MolForge

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Related Compounds

2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-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 58667363
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
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
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
4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid;molecular hydrogen
CID 159760951
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137280045
4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid
CID 121389231
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3c(Nc4ccc(N)c(S(=O)(=O)O)c4)ccc4c(O)c(/N=N/c5ccc6c(O)c(/N=N/c7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)c(S(=O)(=O)O)cc6c5)c(S(=O)(=O)O)cc34)ccc2c1O.
What is the InChIKey of 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?
The InChIKey is FUDURVWUYXHOIR-FRFBWTRWSA-N. The full InChI is InChI=1S/C60H44N12O32S9/c1-25-13-43(46(104-2)24-42(25)66-68-44-19-31(106(80,81)82)15-27-16-32(107(83,84)85)20-45(73)52(27)44)67-72-56-51(112(98,99)100)23-37-35(59(56)76)8-12-41(60(37)113(101,102)103)65-69-53-36-22-50(111(95,96)97)55(58(75)34(36)7-11-40(53)62-28-4-9-38(61)47(18-28)108(86,87)88)70-63-29-3-6-33-26(14-29)17-49(110(92,93)94)54(57(33)74)71-64-39-10-5-30(105(77,78)79)21-48(39)109(89,90)91/h3-24,62,73-76H,61H2,1-2H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)/b68-66+,69-65+,70-63+,71-64+,72-67+.
What are the key properties of 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?
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 has a molecular weight of 1733.67 g/mol, XLogP of 12.06, 22 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121389170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).