5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid

C45H46Cl2N8O13S3 — CID 157145536

About 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid

5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid (PubChem CID 157145536) has the molecular formula C45H46Cl2N8O13S3 and a molecular weight of 1074.01 g/mol. Its IUPAC name is 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid
• PubChem CID: 157145536
• Molecular Formula: C45H46Cl2N8O13S3
• Molecular Weight: 1074.01 g/mol
• Exact Mass: 1072.17
• IUPAC Name: 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid
• 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(NCCc2ccc(S(=O)(=O)O)cc2)n1
• InChI: InChI=1S/C45H46Cl2N8O13S3/c1-3-17-67-40-25-37(54-52-32-9-5-29(27-56)6-10-32)35(46)20-30(40)22-43-49-44(51-45(50-43)48-16-15-28-7-12-34(13-8-28)70(60,61)62)23-31-21-36(47)38(26-41(31)68-18-4-19-69(57,58)59)55-53-33-11-14-39(66-2)42(24-33)71(63,64)65/h5-14,20-21,24-26,56H,3-4,15-19,22-23,27H2,1-2H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,48,49,50,51)/b54-52+,55-53+
• InChIKey: CDTUGWDAXMCEFY-UTTFBYFCSA-N
• XLogP: 9.29
• TPSA: 311.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.01
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid?

The IUPAC name of 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid (CID 157145536) is 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid.

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

The canonical SMILES for 5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid 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(NCCc2ccc(S(=O)(=O)O)cc2)n1.

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

The InChIKey is CDTUGWDAXMCEFY-UTTFBYFCSA-N. The full InChI is InChI=1S/C45H46Cl2N8O13S3/c1-3-17-67-40-25-37(54-52-32-9-5-29(27-56)6-10-32)35(46)20-30(40)22-43-49-44(51-45(50-43)48-16-15-28-7-12-34(13-8-28)70(60,61)62)23-31-21-36(47)38(26-41(31)68-18-4-19-69(57,58)59)55-53-33-11-14-39(66-2)42(24-33)71(63,64)65/h5-14,20-21,24-26,56H,3-4,15-19,22-23,27H2,1-2H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(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-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid?

5-[[2-chloro-4-[[4-[[5-chloro-4-[[4-(hydroxymethyl)phenyl]diazenyl]-2-propoxyphenyl]methyl]-6-[2-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid has a molecular weight of 1074.01 g/mol, XLogP of 9.29, 24 rotatable bonds, 5 hydrogen bond donors, and 18 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-(4-sulfophenyl)ethylamino]-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 157145536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).