4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid

C32H23ClN10O18S5 — CID 135570875

About 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 135570875) has the molecular formula C32H23ClN10O18S5 and a molecular weight of 1031.38 g/mol. Its IUPAC name is 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 135570875
• Molecular Formula: C32H23ClN10O18S5
• Molecular Weight: 1031.38 g/mol
• Exact Mass: 1029.95
• IUPAC Name: 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: Nc1c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5ccc(C(=O)O)cc5)n4)ccc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C32H23ClN10O18S5/c33-30-37-31(35-15-3-1-13(2-4-15)29(45)46)39-32(38-30)36-16-5-7-20(63(50,51)52)18(11-16)40-43-27-23(66(59,60)61)10-14-9-22(65(56,57)58)26(25(34)24(14)28(27)44)42-41-19-12-17(62(47,48)49)6-8-21(19)64(53,54)55/h1-12,44H,34H2,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,35,36,37,38,39)/b42-41+,43-40+
• InChIKey: HSUBFSHVOANDRO-AGVOIURKSA-N
• XLogP: 5.22
• TPSA: 467.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.38
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid (CID 135570875) is 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid is Nc1c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5ccc(C(=O)O)cc5)n4)ccc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is HSUBFSHVOANDRO-AGVOIURKSA-N. The full InChI is InChI=1S/C32H23ClN10O18S5/c33-30-37-31(35-15-3-1-13(2-4-15)29(45)46)39-32(38-30)36-16-5-7-20(63(50,51)52)18(11-16)40-43-27-23(66(59,60)61)10-14-9-22(65(56,57)58)26(25(34)24(14)28(27)44)42-41-19-12-17(62(47,48)49)6-8-21(19)64(53,54)55/h1-12,44H,34H2,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,35,36,37,38,39)/b42-41+,43-40+.

What are the key properties of 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid?

4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1031.38 g/mol, XLogP of 5.22, 14 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 135570875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).