5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

C48H40N16O22S4 — CID 22955570

About 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 22955570) has the molecular formula C48H40N16O22S4 and a molecular weight of 1321.21 g/mol. Its IUPAC name is 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 22955570
• Molecular Formula: C48H40N16O22S4
• Molecular Weight: 1321.21 g/mol
• Exact Mass: 1320.14
• IUPAC Name: 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: Nc1nc(Nc2ccc(Nc3nc(N)nc(Nc4cc(S(=O)(=O)O)cc5cc(S(O)(O)O)c(/N=N/c6cc(C(=O)O)cc(C(=O)O)c6)c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(O)(O)O)c(/N=N/c4cc(OCO)cc(C(=O)O)c4)c(O)c23)n1
• InChI: InChI=1S/C48H40N16O22S4/c49-43-55-45(59-47(57-43)53-30-15-28(87(74,75)76)10-18-12-32(89(80,81)82)36(38(66)34(18)30)63-61-25-6-20(40(68)69)5-21(7-25)41(70)71)51-23-1-3-24(4-2-23)52-46-56-44(50)58-48(60-46)54-31-16-29(88(77,78)79)11-19-13-33(90(83,84)85)37(39(67)35(19)31)64-62-26-8-22(42(72)73)9-27(14-26)86-17-65/h1-16,65-67,80-85H,17H2,(H,68,69)(H,70,71)(H,72,73)(H,74,75,76)(H,77,78,79)(H4,49,51,53,55,57,59)(H4,50,52,54,56,58,60)/b63-61+,64-62+
• InChIKey: UPFTWCCFIBFLRU-DOTBRBQPSA-N
• XLogP: 8.83
• TPSA: 638.88 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1321.21
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 22955570) is 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is Nc1nc(Nc2ccc(Nc3nc(N)nc(Nc4cc(S(=O)(=O)O)cc5cc(S(O)(O)O)c(/N=N/c6cc(C(=O)O)cc(C(=O)O)c6)c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(O)(O)O)c(/N=N/c4cc(OCO)cc(C(=O)O)c4)c(O)c23)n1.

What is the InChIKey of 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is UPFTWCCFIBFLRU-DOTBRBQPSA-N. The full InChI is InChI=1S/C48H40N16O22S4/c49-43-55-45(59-47(57-43)53-30-15-28(87(74,75)76)10-18-12-32(89(80,81)82)36(38(66)34(18)30)63-61-25-6-20(40(68)69)5-21(7-25)41(70)71)51-23-1-3-24(4-2-23)52-46-56-44(50)58-48(60-46)54-31-16-29(88(77,78)79)11-19-13-33(90(83,84)85)37(39(67)35(19)31)64-62-26-8-22(42(72)73)9-27(14-26)86-17-65/h1-16,65-67,80-85H,17H2,(H,68,69)(H,70,71)(H,72,73)(H,74,75,76)(H,77,78,79)(H4,49,51,53,55,57,59)(H4,50,52,54,56,58,60)/b63-61+,64-62+.

What are the key properties of 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1321.21 g/mol, XLogP of 8.83, 21 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22955570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).