5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid

C34H33Cl3N10O10S2 — CID 144569054

About 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid

5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid (PubChem CID 144569054) has the molecular formula C34H33Cl3N10O10S2 and a molecular weight of 912.19 g/mol. Its IUPAC name is 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid
• PubChem CID: 144569054
• Molecular Formula: C34H33Cl3N10O10S2
• Molecular Weight: 912.19 g/mol
• Exact Mass: 910.09
• IUPAC Name: 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid
• SMILES: Nc1ccc(Nc2nc(Nc3cc(Cl)c(N)cc3OCCCS(=O)(=O)O)nc(Nc3cc(Cl)c(/N=N/c4ccc(Cl)c(C(=O)O)c4)cc3OCCCS(=O)(=O)O)n2)cc1
• InChI: InChI=1S/C34H33Cl3N10O10S2/c35-22-8-7-20(13-21(22)31(48)49)46-47-26-17-30(57-10-2-12-59(53,54)55)28(15-24(26)37)42-34-44-32(40-19-5-3-18(38)4-6-19)43-33(45-34)41-27-14-23(36)25(39)16-29(27)56-9-1-11-58(50,51)52/h3-8,13-17H,1-2,9-12,38-39H2,(H,48,49)(H,50,51,52)(H,53,54,55)(H3,40,41,42,43,44,45)/b47-46+
• InChIKey: RUSZUEJSLMJJNJ-CPHIHMHPSA-N
• XLogP: 7.65
• TPSA: 316.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	912.19
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid?

The IUPAC name of 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid (CID 144569054) is 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid?

The canonical SMILES for 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid is Nc1ccc(Nc2nc(Nc3cc(Cl)c(N)cc3OCCCS(=O)(=O)O)nc(Nc3cc(Cl)c(/N=N/c4ccc(Cl)c(C(=O)O)c4)cc3OCCCS(=O)(=O)O)n2)cc1.

What is the InChIKey of 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid?

The InChIKey is RUSZUEJSLMJJNJ-CPHIHMHPSA-N. The full InChI is InChI=1S/C34H33Cl3N10O10S2/c35-22-8-7-20(13-21(22)31(48)49)46-47-26-17-30(57-10-2-12-59(53,54)55)28(15-24(26)37)42-34-44-32(40-19-5-3-18(38)4-6-19)43-33(45-34)41-27-14-23(36)25(39)16-29(27)56-9-1-11-58(50,51)52/h3-8,13-17H,1-2,9-12,38-39H2,(H,48,49)(H,50,51,52)(H,53,54,55)(H3,40,41,42,43,44,45)/b47-46+.

What are the key properties of 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid?

5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid has a molecular weight of 912.19 g/mol, XLogP of 7.65, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid is sourced from PubChem (CID 144569054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).