5-[[8-[[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]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

C50H36N14O22S4 — CID 58743544

About 5-[[8-[[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]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-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]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 58743544) has the molecular formula C50H36N14O22S4 and a molecular weight of 1313.18 g/mol. Its IUPAC name is 5-[[8-[[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]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-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]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: 58743544
• Molecular Formula: C50H36N14O22S4
• Molecular Weight: 1313.18 g/mol
• Exact Mass: 1312.10
• IUPAC Name: 5-[[8-[[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]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(Nc3nc(C)nc(Nc4cc(S(=O)(=O)O)cc5cc(SOOO)c(/N=N/c6cc(C(=O)O)cc(C(=O)O)c6)c(O)c45)n3)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/C50H36N14O22S4/c1-19-51-47(59-49(53-19)57-33-17-31(89(77,78)79)13-21-15-35(87-85-83-75)39(41(65)37(21)33)63-61-29-9-23(43(67)68)7-24(10-29)44(69)70)55-27-3-5-28(6-4-27)56-48-52-20(2)54-50(60-48)58-34-18-32(90(80,81)82)14-22-16-36(88-86-84-76)40(42(66)38(22)34)64-62-30-11-25(45(71)72)8-26(12-30)46(73)74/h3-18,65-66,75-76H,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,77,78,79)(H,80,81,82)(H2,51,53,55,57,59)(H2,52,54,56,58,60)/b63-61+,64-62+
• InChIKey: STAYVJGVTFAQNX-DOTBRBQPSA-N
• XLogP: 10.34
• TPSA: 550.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.18
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

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-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]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-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]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 58743544) is 5-[[8-[[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]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-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]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-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]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(Nc3nc(C)nc(Nc4cc(S(=O)(=O)O)cc5cc(SOOO)c(/N=N/c6cc(C(=O)O)cc(C(=O)O)c6)c(O)c45)n3)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-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]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 STAYVJGVTFAQNX-DOTBRBQPSA-N. The full InChI is InChI=1S/C50H36N14O22S4/c1-19-51-47(59-49(53-19)57-33-17-31(89(77,78)79)13-21-15-35(87-85-83-75)39(41(65)37(21)33)63-61-29-9-23(43(67)68)7-24(10-29)44(69)70)55-27-3-5-28(6-4-27)56-48-52-20(2)54-50(60-48)58-34-18-32(90(80,81)82)14-22-16-36(88-86-84-76)40(42(66)38(22)34)64-62-30-11-25(45(71)72)8-26(12-30)46(73)74/h3-18,65-66,75-76H,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,77,78,79)(H,80,81,82)(H2,51,53,55,57,59)(H2,52,54,56,58,60)/b63-61+,64-62+.

What are the key properties of 5-[[8-[[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]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-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]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 1313.18 g/mol, XLogP of 10.34, 24 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[8-[[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]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 58743544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).