5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

C57H41N15O23S4 — CID 58743535

About 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 58743535) has the molecular formula C57H41N15O23S4 and a molecular weight of 1432.30 g/mol. Its IUPAC name is 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 58743535
• Molecular Formula: C57H41N15O23S4
• Molecular Weight: 1432.30 g/mol
• Exact Mass: 1431.14
• IUPAC Name: 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1nc(Nc2ccc(NC(=O)c3ccc(Nc4nc(C)nc(Nc5cc(S(=O)(=O)O)cc6cc(SOOO)c(/N=N/c7cc(C(=O)O)cc(C(=O)O)c7)c(O)c56)n4)cc3)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(O)c23)n1
• InChI: InChI=1S/C57H41N15O23S4/c1-23-58-54(67-56(60-23)65-39-21-37(98(86,87)88)17-26-19-41(96-94-92-84)45(47(73)43(26)39)71-69-35-13-28(50(76)77)11-29(14-35)51(78)79)63-33-5-3-25(4-6-33)49(75)62-32-7-9-34(10-8-32)64-55-59-24(2)61-57(68-55)66-40-22-38(99(89,90)91)18-27-20-42(97-95-93-85)46(48(74)44(27)40)72-70-36-15-30(52(80)81)12-31(16-36)53(82)83/h3-22,73-74,84-85H,1-2H3,(H,62,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,86,87,88)(H,89,90,91)(H2,58,60,63,65,67)(H2,59,61,64,66,68)/b71-69+,72-70+
• InChIKey: OZOZQSAXCDCMTM-WGMFIIQRSA-N
• XLogP: 11.59
• TPSA: 579.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1432.30
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 58743535) is 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is Cc1nc(Nc2ccc(NC(=O)c3ccc(Nc4nc(C)nc(Nc5cc(S(=O)(=O)O)cc6cc(SOOO)c(/N=N/c7cc(C(=O)O)cc(C(=O)O)c7)c(O)c56)n4)cc3)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(O)c23)n1.

What is the InChIKey of 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is OZOZQSAXCDCMTM-WGMFIIQRSA-N. The full InChI is InChI=1S/C57H41N15O23S4/c1-23-58-54(67-56(60-23)65-39-21-37(98(86,87)88)17-26-19-41(96-94-92-84)45(47(73)43(26)39)71-69-35-13-28(50(76)77)11-29(14-35)51(78)79)63-33-5-3-25(4-6-33)49(75)62-32-7-9-34(10-8-32)64-55-59-24(2)61-57(68-55)66-40-22-38(99(89,90)91)18-27-20-42(97-95-93-85)46(48(74)44(27)40)72-70-36-15-30(52(80)81)12-31(16-36)53(82)83/h3-22,73-74,84-85H,1-2H3,(H,62,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,86,87,88)(H,89,90,91)(H2,58,60,63,65,67)(H2,59,61,64,66,68)/b71-69+,72-70+.

What are the key properties of 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1432.30 g/mol, XLogP of 11.59, 26 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58743535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).