2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid

C100H98N26O22S6 — CID 157076984

About 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid

2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid (PubChem CID 157076984) has the molecular formula C100H98N26O22S6 and a molecular weight of 2208.45 g/mol. Its IUPAC name is 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
• PubChem CID: 157076984
• Molecular Formula: C100H98N26O22S6
• Molecular Weight: 2208.45 g/mol
• Exact Mass: 2206.57
• IUPAC Name: 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
• SMILES: CCCOc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)c(C)cc1Cc1nc(Cc2cc(C)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)cc2OCCCS(=O)(=O)O)nc(N2CCN(c3nc(Nc4cc(C)c(/N=N/c5ccc(/N=N/c6ccccc6)cc5S(=O)(=O)O)cc4OCCC)nc(Nc4cc(C)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5)cc4OCCCS(=O)(=O)O)n3)CC2)n1
• InChI: InChI=1S/C100H98N26O22S6/c1-7-45-145-89-60-84(123-119-81-39-33-77(57-93(81)153(139,140)141)117-109-69-17-11-9-12-18-69)64(4)52-67(89)55-95-103-96(56-68-51-63(3)83(59-90(68)147-47-15-49-149(127,128)129)121-115-73-25-21-71(22-26-73)111-113-75-29-35-79(36-30-75)151(133,134)135)105-99(104-95)125-41-43-126(44-42-125)100-107-97(101-87-54-66(6)86(62-91(87)146-46-8-2)124-120-82-40-34-78(58-94(82)154(142,143)144)118-110-70-19-13-10-14-20-70)106-98(108-100)102-88-53-65(5)85(61-92(88)148-48-16-50-150(130,131)132)122-116-74-27-23-72(24-28-74)112-114-76-31-37-80(38-32-76)152(136,137)138/h9-14,17-40,51-54,57-62H,7-8,15-16,41-50,55-56H2,1-6H3,(H,127,128,129)(H,130,131,132)(H,133,134,135)(H,136,137,138)(H,139,140,141)(H,142,143,144)(H2,101,102,106,107,108)/b113-111+,114-112+,117-109+,118-110+,121-115+,122-116+,123-119+,124-120+
• InChIKey: QFVYQBCEGRVARB-MQKYKGFJSA-N
• XLogP: 24.49
• TPSA: 668.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 46
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2208.45
LogP ≤ 5	24.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid?

The IUPAC name of 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid (CID 157076984) is 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid.

What is the SMILES notation for 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid?

The canonical SMILES for 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid is CCCOc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)c(C)cc1Cc1nc(Cc2cc(C)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)cc2OCCCS(=O)(=O)O)nc(N2CCN(c3nc(Nc4cc(C)c(/N=N/c5ccc(/N=N/c6ccccc6)cc5S(=O)(=O)O)cc4OCCC)nc(Nc4cc(C)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5)cc4OCCCS(=O)(=O)O)n3)CC2)n1.

What is the InChIKey of 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid?

The InChIKey is QFVYQBCEGRVARB-MQKYKGFJSA-N. The full InChI is InChI=1S/C100H98N26O22S6/c1-7-45-145-89-60-84(123-119-81-39-33-77(57-93(81)153(139,140)141)117-109-69-17-11-9-12-18-69)64(4)52-67(89)55-95-103-96(56-68-51-63(3)83(59-90(68)147-47-15-49-149(127,128)129)121-115-73-25-21-71(22-26-73)111-113-75-29-35-79(36-30-75)151(133,134)135)105-99(104-95)125-41-43-126(44-42-125)100-107-97(101-87-54-66(6)86(62-91(87)146-46-8-2)124-120-82-40-34-78(58-94(82)154(142,143)144)118-110-70-19-13-10-14-20-70)106-98(108-100)102-88-53-65(5)85(61-92(88)148-48-16-50-150(130,131)132)122-116-74-27-23-72(24-28-74)112-114-76-31-37-80(38-32-76)152(136,137)138/h9-14,17-40,51-54,57-62H,7-8,15-16,41-50,55-56H2,1-6H3,(H,127,128,129)(H,130,131,132)(H,133,134,135)(H,136,137,138)(H,139,140,141)(H,142,143,144)(H2,101,102,106,107,108)/b113-111+,114-112+,117-109+,118-110+,121-115+,122-116+,123-119+,124-120+.

What are the key properties of 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid?

2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid has a molecular weight of 2208.45 g/mol, XLogP of 24.49, 46 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-4-[[4-[4-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid is sourced from PubChem (CID 157076984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).