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

C46H29N9O29S6 — CID 58982725

IUPAC5-[[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
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(SOOO)c(/N=N/c3ccc4c(O)c(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)c(SOOO)cc4c3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C46H29N9O29S6/c47-34-28(52-50-26-3-2-22-24(42(26)90(78,79)80)13-32(88(72,73)74)37(39(22)57)55-49-20-9-17(45(63)64)6-18(10-20)46(65)66)14-31(87(69,70)71)25-12-30(86-84-82-68)36(40(58)33(25)34)54-51-27-4-1-21-23(41(27)89(75,76)77)11-29(85-83-81-67)35(38(21)56)53-48-19-7-15(43(59)60)5-16(8-19)44(61)62/h1-14,56-58,67-68H,47H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-50+,53-48+,54-51+,55-49+
InChIKeyVHNQPSQHILMVFA-RDNWGPLFSA-N
MW1364.17 g/mol
LogP10.14
Rot. Bonds22

About 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

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 (PubChem CID 58982725) has the molecular formula C46H29N9O29S6 and a molecular weight of 1364.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID58982725
Molecular FormulaC46H29N9O29S6
Molecular Weight1364.17 g/mol
Exact Mass1362.94
IUPAC Name5-[[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
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(SOOO)c(/N=N/c3ccc4c(O)c(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)c(SOOO)cc4c3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C46H29N9O29S6/c47-34-28(52-50-26-3-2-22-24(42(26)90(78,79)80)13-32(88(72,73)74)37(39(22)57)55-49-20-9-17(45(63)64)6-18(10-20)46(65)66)14-31(87(69,70)71)25-12-30(86-84-82-68)36(40(58)33(25)34)54-51-27-4-1-21-23(41(27)89(75,76)77)11-29(85-83-81-67)35(38(21)56)53-48-19-7-15(43(59)60)5-16(8-19)44(61)62/h1-14,56-58,67-68H,47H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-50+,53-48+,54-51+,55-49+
InChIKeyVHNQPSQHILMVFA-RDNWGPLFSA-N
XLogP10.14
TPSA629.65 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001364.17
LogP ≤ 510.14
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
2-[[6-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)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]-5-aminoperoxysulfanylbenzoic acid
CID 58982741
2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid
CID 91148006
2-[[6-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
CID 58982746
2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid
CID 91038856
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
CID 135982492
2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135855035
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59264178
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(SOOO)c(/N=N/c3ccc4c(O)c(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)c(SOOO)cc4c3S(=O)(=O)O)c(O)c12.
What is the InChIKey of 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?
The InChIKey is VHNQPSQHILMVFA-RDNWGPLFSA-N. The full InChI is InChI=1S/C46H29N9O29S6/c47-34-28(52-50-26-3-2-22-24(42(26)90(78,79)80)13-32(88(72,73)74)37(39(22)57)55-49-20-9-17(45(63)64)6-18(10-20)46(65)66)14-31(87(69,70)71)25-12-30(86-84-82-68)36(40(58)33(25)34)54-51-27-4-1-21-23(41(27)89(75,76)77)11-29(85-83-81-67)35(38(21)56)53-48-19-7-15(43(59)60)5-16(8-19)44(61)62/h1-14,56-58,67-68H,47H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-50+,53-48+,54-51+,55-49+.
What are the key properties of 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?
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 has a molecular weight of 1364.17 g/mol, XLogP of 10.14, 22 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58982725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).