6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid

C47H44N14O14S4 — CID 121389252

About 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 121389252) has the molecular formula C47H44N14O14S4 and a molecular weight of 1157.22 g/mol. Its IUPAC name is 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 121389252
• Molecular Formula: C47H44N14O14S4
• Molecular Weight: 1157.22 g/mol
• Exact Mass: 1156.20
• IUPAC Name: 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: Cc1cc(Nc2nc(NCCCCCC(=O)O)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C47H44N14O14S4/c1-28-24-32(11-19-38(28)58-60-40-21-13-34(26-42(40)78(70,71)72)56-54-30-7-15-36(16-8-30)76(64,65)66)49-46-51-45(48-23-5-3-4-6-44(62)63)52-47(53-46)50-33-12-20-39(29(2)25-33)59-61-41-22-14-35(27-43(41)79(73,74)75)57-55-31-9-17-37(18-10-31)77(67,68)69/h7-22,24-27H,3-6,23H2,1-2H3,(H,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H3,48,49,50,51,52,53)/b56-54+,57-55+,60-58+,61-59+
• InChIKey: HUTSPSSTHOXIKW-GQUTVOHWSA-N
• XLogP: 11.68
• TPSA: 428.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1157.22
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The IUPAC name of 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 121389252) is 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The canonical SMILES for 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid is Cc1cc(Nc2nc(NCCCCCC(=O)O)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The InChIKey is HUTSPSSTHOXIKW-GQUTVOHWSA-N. The full InChI is InChI=1S/C47H44N14O14S4/c1-28-24-32(11-19-38(28)58-60-40-21-13-34(26-42(40)78(70,71)72)56-54-30-7-15-36(16-8-30)76(64,65)66)49-46-51-45(48-23-5-3-4-6-44(62)63)52-47(53-46)50-33-12-20-39(29(2)25-33)59-61-41-22-14-35(27-43(41)79(73,74)75)57-55-31-9-17-37(18-10-31)77(67,68)69/h7-22,24-27H,3-6,23H2,1-2H3,(H,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H3,48,49,50,51,52,53)/b56-54+,57-55+,60-58+,61-59+.

What are the key properties of 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 1157.22 g/mol, XLogP of 11.68, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 121389252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).