5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

C58H54N16O16S2 — CID 54188765

About 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 54188765) has the molecular formula C58H54N16O16S2 and a molecular weight of 1295.30 g/mol. Its IUPAC name is 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 54188765
• Molecular Formula: C58H54N16O16S2
• Molecular Weight: 1295.30 g/mol
• Exact Mass: 1294.33
• IUPAC Name: 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: CCCCNc1nc(Nc2ccc(Nc3nc(NCCCC)nc(Nc4cc(S(=O)(=O)O)cc5cc(C)c(/N=N/c6cc(C(=O)O)cc(C(=O)O)c6)c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(C)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(O)c23)n1
• InChI: InChI=1S/C58H54N16O16S2/c1-5-7-13-59-53-65-55(69-57(67-53)63-41-25-39(91(85,86)87)23-29-15-27(3)45(47(75)43(29)41)73-71-37-19-31(49(77)78)17-32(20-37)50(79)80)61-35-9-11-36(12-10-35)62-56-66-54(60-14-8-6-2)68-58(70-56)64-42-26-40(92(88,89)90)24-30-16-28(4)46(48(76)44(30)42)74-72-38-21-33(51(81)82)18-34(22-38)52(83)84/h9-12,15-26,75-76H,5-8,13-14H2,1-4H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86,87)(H,88,89,90)(H3,59,61,63,65,67,69)(H3,60,62,64,66,68,70)/b73-71+,74-72+
• InChIKey: VROBDJRYDPGFID-SHIROVHISA-N
• XLogP: 11.91
• TPSA: 497.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1295.30
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

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 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 54188765) is 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is CCCCNc1nc(Nc2ccc(Nc3nc(NCCCC)nc(Nc4cc(S(=O)(=O)O)cc5cc(C)c(/N=N/c6cc(C(=O)O)cc(C(=O)O)c6)c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(C)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(O)c23)n1.

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

The InChIKey is VROBDJRYDPGFID-SHIROVHISA-N. The full InChI is InChI=1S/C58H54N16O16S2/c1-5-7-13-59-53-65-55(69-57(67-53)63-41-25-39(91(85,86)87)23-29-15-27(3)45(47(75)43(29)41)73-71-37-19-31(49(77)78)17-32(20-37)50(79)80)61-35-9-11-36(12-10-35)62-56-66-54(60-14-8-6-2)68-58(70-56)64-42-26-40(92(88,89)90)24-30-16-28(4)46(48(76)44(30)42)74-72-38-21-33(51(81)82)18-34(22-38)52(83)84/h9-12,15-26,75-76H,5-8,13-14H2,1-4H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86,87)(H,88,89,90)(H3,59,61,63,65,67,69)(H3,60,62,64,66,68,70)/b73-71+,74-72+.

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

5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1295.30 g/mol, XLogP of 11.91, 26 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 54188765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).