4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid

C37H29Cl3N14O7S2 — CID 135829738

About 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid

4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid (PubChem CID 135829738) has the molecular formula C37H29Cl3N14O7S2 and a molecular weight of 952.22 g/mol. Its IUPAC name is 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
• PubChem CID: 135829738
• Molecular Formula: C37H29Cl3N14O7S2
• Molecular Weight: 952.22 g/mol
• Exact Mass: 950.09
• IUPAC Name: 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
• SMILES: Cc1cccc(Nc2nc(Cl)nc(Nc3ccc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(C)c(/N=N/c6cc(Nc7nc(Cl)nc(Cl)n7)ccc6S(=O)(=O)O)c(O)c5c4N)c3)n2)c1
• InChI: InChI=1S/C37H29Cl3N14O7S2/c1-16-5-4-6-20(11-16)42-36-48-34(40)49-37(50-36)44-21-8-7-17(2)23(14-21)51-54-30-26(63(59,60)61)13-19-12-18(3)29(31(55)27(19)28(30)41)53-52-24-15-22(9-10-25(24)62(56,57)58)43-35-46-32(38)45-33(39)47-35/h4-15,55H,41H2,1-3H3,(H,56,57,58)(H,59,60,61)(H,43,45,46,47)(H2,42,44,48,49,50)/b53-52+,54-51+
• InChIKey: GDIKRKOCPFRQCN-JFOCGWCVSA-N
• XLogP: 9.94
• TPSA: 317.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	952.22
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid (CID 135829738) is 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid is Cc1cccc(Nc2nc(Cl)nc(Nc3ccc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(C)c(/N=N/c6cc(Nc7nc(Cl)nc(Cl)n7)ccc6S(=O)(=O)O)c(O)c5c4N)c3)n2)c1.

What is the InChIKey of 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid?

The InChIKey is GDIKRKOCPFRQCN-JFOCGWCVSA-N. The full InChI is InChI=1S/C37H29Cl3N14O7S2/c1-16-5-4-6-20(11-16)42-36-48-34(40)49-37(50-36)44-21-8-7-17(2)23(14-21)51-54-30-26(63(59,60)61)13-19-12-18(3)29(31(55)27(19)28(30)41)53-52-24-15-22(9-10-25(24)62(56,57)58)43-35-46-32(38)45-33(39)47-35/h4-15,55H,41H2,1-3H3,(H,56,57,58)(H,59,60,61)(H,43,45,46,47)(H2,42,44,48,49,50)/b53-52+,54-51+.

What are the key properties of 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid?

4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid has a molecular weight of 952.22 g/mol, XLogP of 9.94, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 135829738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).