5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide)

C45H46Cl2N8O16S4 — CID 157407259

About 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide)

5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide) (PubChem CID 157407259) has the molecular formula C45H46Cl2N8O16S4 and a molecular weight of 1154.08 g/mol. Its IUPAC name is 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide)
• PubChem CID: 157407259
• Molecular Formula: C45H46Cl2N8O16S4
• Molecular Weight: 1154.08 g/mol
• Exact Mass: 1152.13
• IUPAC Name: 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide)
• SMILES: CCCOc1cc(/N=N/c2ccc(CO)cc2)c(Cl)cc1Cc1nc(Cc2cc(Cl)c(/N=N/c3ccc(OC)c(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)nc(NCCc2ccccc2)n1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C45H46Cl2N8O10S2.2O3S/c1-3-18-64-40-26-37(54-52-33-12-10-30(28-56)11-13-33)35(46)21-31(40)23-43-49-44(51-45(50-43)48-17-16-29-8-5-4-6-9-29)24-32-22-36(47)38(27-41(32)65-19-7-20-66(57,58)59)55-53-34-14-15-39(63-2)42(25-34)67(60,61)62;2*1-4(2)3/h4-6,8-15,21-22,25-27,56H,3,7,16-20,23-24,28H2,1-2H3,(H,57,58,59)(H,60,61,62)(H,48,49,50,51);;/b54-52+,55-53+
• InChIKey: BNWFJXRYTZEVBB-TVGJKAOASA-N
• XLogP: 8.03
• TPSA: 359.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.08
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide) (CID 157407259) is 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide) is CCCOc1cc(/N=N/c2ccc(CO)cc2)c(Cl)cc1Cc1nc(Cc2cc(Cl)c(/N=N/c3ccc(OC)c(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)nc(NCCc2ccccc2)n1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide)?

The InChIKey is BNWFJXRYTZEVBB-TVGJKAOASA-N. The full InChI is InChI=1S/C45H46Cl2N8O10S2.2O3S/c1-3-18-64-40-26-37(54-52-33-12-10-30(28-56)11-13-33)35(46)21-31(40)23-43-49-44(51-45(50-43)48-17-16-29-8-5-4-6-9-29)24-32-22-36(47)38(27-41(32)65-19-7-20-66(57,58)59)55-53-34-14-15-39(63-2)42(25-34)67(60,61)62;2*1-4(2)3/h4-6,8-15,21-22,25-27,56H,3,7,16-20,23-24,28H2,1-2H3,(H,57,58,59)(H,60,61,62)(H,48,49,50,51);;/b54-52+,55-53+;;.

What are the key properties of 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide)?

5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide) has a molecular weight of 1154.08 g/mol, XLogP of 8.03, 23 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 157407259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).