5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

C46H29N9O29S6 — CID 136621109

IUPAC5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESNc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(O)c(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)c(S(=O)(=O)O)cc4c3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C46H29N9O29S6/c47-34-28(52-50-26-3-1-21-23(41(26)89(79,80)81)11-30(86(70,71)72)35(38(21)56)53-48-19-7-15(43(59)60)5-16(8-19)44(61)62)14-29(85(67,68)69)25-13-32(88(76,77)78)37(40(58)33(25)34)55-51-27-4-2-22-24(42(27)90(82,83)84)12-31(87(73,74)75)36(39(22)57)54-49-20-9-17(45(63)64)6-18(10-20)46(65)66/h1-14,56-58H,47H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/b52-50+,53-48+,54-49+,55-51+
InChIKeyMHQPPTZUNMPFER-BYPFCBJUSA-N
MW1364.17 g/mol
LogP7.78
Rot. Bonds18

About 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 136621109) has the molecular formula C46H29N9O29S6 and a molecular weight of 1364.17 g/mol. Its IUPAC name is 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID136621109
Molecular FormulaC46H29N9O29S6
Molecular Weight1364.17 g/mol
Exact Mass1362.94
IUPAC Name5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESNc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(O)c(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)c(S(=O)(=O)O)cc4c3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C46H29N9O29S6/c47-34-28(52-50-26-3-1-21-23(41(26)89(79,80)81)11-30(86(70,71)72)35(38(21)56)53-48-19-7-15(43(59)60)5-16(8-19)44(61)62)14-29(85(67,68)69)25-13-32(88(76,77)78)37(40(58)33(25)34)55-51-27-4-2-22-24(42(27)90(82,83)84)12-31(87(73,74)75)36(39(22)57)54-49-20-9-17(45(63)64)6-18(10-20)46(65)66/h1-14,56-58H,47H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/b52-50+,53-48+,54-49+,55-51+
InChIKeyMHQPPTZUNMPFER-BYPFCBJUSA-N
XLogP7.78
TPSA661.01 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001364.17
LogP ≤ 57.78
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

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 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

5-[[6-[[8-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58982725
4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136621098
2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
CID 137130409
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885
4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136503003
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 135827510
diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136721090
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane
CID 170841906

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 136621109) is 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(O)c(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)c(S(=O)(=O)O)cc4c3S(=O)(=O)O)c(O)c12.
What is the InChIKey of 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is MHQPPTZUNMPFER-BYPFCBJUSA-N. The full InChI is InChI=1S/C46H29N9O29S6/c47-34-28(52-50-26-3-1-21-23(41(26)89(79,80)81)11-30(86(70,71)72)35(38(21)56)53-48-19-7-15(43(59)60)5-16(8-19)44(61)62)14-29(85(67,68)69)25-13-32(88(76,77)78)37(40(58)33(25)34)55-51-27-4-2-22-24(42(27)90(82,83)84)12-31(87(73,74)75)36(39(22)57)54-49-20-9-17(45(63)64)6-18(10-20)46(65)66/h1-14,56-58H,47H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/b52-50+,53-48+,54-49+,55-51+.
What are the key properties of 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1364.17 g/mol, XLogP of 7.78, 18 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 136621109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).