2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid

C48H36N14O24S6 — CID 20681732

About 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid

2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid (PubChem CID 20681732) has the molecular formula C48H36N14O24S6 and a molecular weight of 1385.29 g/mol. Its IUPAC name is 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid
• PubChem CID: 20681732
• Molecular Formula: C48H36N14O24S6
• Molecular Weight: 1385.29 g/mol
• Exact Mass: 1384.04
• IUPAC Name: 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid
• SMILES: Cc1nc(Nc2ccc(Nc3nc(C)nc(Nc4cc(S(=O)(=O)O)cc5cc(SOOO)c(/N=N/c6cc(SOOO)ccc6C(=O)O)c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(SOOO)ccc4C(=O)O)c(O)c23)n1
• InChI: InChI=1S/C48H36N14O24S6/c1-19-49-45(57-47(51-19)55-33-17-27(91(73,74)75)11-21-13-35(89-85-81-71)39(41(63)37(21)33)61-59-31-15-25(87-83-79-69)7-9-29(31)43(65)66)53-23-3-5-24(6-4-23)54-46-50-20(2)52-48(58-46)56-34-18-28(92(76,77)78)12-22-14-36(90-86-82-72)40(42(64)38(22)34)62-60-32-16-26(88-84-80-70)8-10-30(32)44(67)68/h3-18,63-64,69-72H,1-2H3,(H,65,66)(H,67,68)(H,73,74,75)(H,76,77,78)(H2,49,51,53,55,57)(H2,50,52,54,56,58)/b61-59+,62-60+
• InChIKey: KGEWUONKFZAJSZ-SETLJMOUSA-N
• XLogP: 11.80
• TPSA: 553.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1385.29
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

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 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid?

The IUPAC name of 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid (CID 20681732) is 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid.

What is the SMILES notation for 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid?

The canonical SMILES for 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid is Cc1nc(Nc2ccc(Nc3nc(C)nc(Nc4cc(S(=O)(=O)O)cc5cc(SOOO)c(/N=N/c6cc(SOOO)ccc6C(=O)O)c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(SOOO)ccc4C(=O)O)c(O)c23)n1.

What is the InChIKey of 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid?

The InChIKey is KGEWUONKFZAJSZ-SETLJMOUSA-N. The full InChI is InChI=1S/C48H36N14O24S6/c1-19-49-45(57-47(51-19)55-33-17-27(91(73,74)75)11-21-13-35(89-85-81-71)39(41(63)37(21)33)61-59-31-15-25(87-83-79-69)7-9-29(31)43(65)66)53-23-3-5-24(6-4-23)54-46-50-20(2)52-48(58-46)56-34-18-28(92(76,77)78)12-22-14-36(90-86-82-72)40(42(64)38(22)34)62-60-32-16-26(88-84-80-70)8-10-30(32)44(67)68/h3-18,63-64,69-72H,1-2H3,(H,65,66)(H,67,68)(H,73,74,75)(H,76,77,78)(H2,49,51,53,55,57)(H2,50,52,54,56,58)/b61-59+,62-60+.

What are the key properties of 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid?

2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid has a molecular weight of 1385.29 g/mol, XLogP of 11.80, 28 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]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]-4-(trioxidanylsulfanyl)benzoic acid is sourced from PubChem (CID 20681732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).