2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

C38H38Cl4N8O10S2 — CID 158413903

About 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 158413903) has the molecular formula C38H38Cl4N8O10S2 and a molecular weight of 972.71 g/mol. Its IUPAC name is 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 158413903
• Molecular Formula: C38H38Cl4N8O10S2
• Molecular Weight: 972.71 g/mol
• Exact Mass: 970.09
• IUPAC Name: 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
• SMILES: CCCOc1cc(/N=N/c2ccc(Cl)cc2)c(Cl)cc1Cc1nc(Cc2cc(Cl)c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)nc(NC(CO)CO)n1
• InChI: InChI=1S/C38H38Cl4N8O10S2/c1-2-10-59-33-18-31(49-47-25-6-4-24(39)5-7-25)29(41)13-22(33)15-36-44-37(46-38(45-36)43-27(20-51)21-52)16-23-14-30(42)32(19-34(23)60-11-3-12-61(53,54)55)50-48-26-8-9-28(40)35(17-26)62(56,57)58/h4-9,13-14,17-19,27,51-52H,2-3,10-12,15-16,20-21H2,1H3,(H,53,54,55)(H,56,57,58)(H,43,44,45,46)/b49-47+,50-48+
• InChIKey: QSCYMHDSTACBSH-RYZURTRPSA-N
• XLogP: 8.95
• TPSA: 267.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.71
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (CID 158413903) is 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is CCCOc1cc(/N=N/c2ccc(Cl)cc2)c(Cl)cc1Cc1nc(Cc2cc(Cl)c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)nc(NC(CO)CO)n1.

What is the InChIKey of 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is QSCYMHDSTACBSH-RYZURTRPSA-N. The full InChI is InChI=1S/C38H38Cl4N8O10S2/c1-2-10-59-33-18-31(49-47-25-6-4-24(39)5-7-25)29(41)13-22(33)15-36-44-37(46-38(45-36)43-27(20-51)21-52)16-23-14-30(42)32(19-34(23)60-11-3-12-61(53,54)55)50-48-26-8-9-28(40)35(17-26)62(56,57)58/h4-9,13-14,17-19,27,51-52H,2-3,10-12,15-16,20-21H2,1H3,(H,53,54,55)(H,56,57,58)(H,43,44,45,46)/b49-47+,50-48+.

What are the key properties of 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 972.71 g/mol, XLogP of 8.95, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2-chloro-4-[[4-[[5-chloro-4-[(4-chlorophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]methyl]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 158413903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).