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

C41H41Cl2N15O7S2 — CID 136657196

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

4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane (PubChem CID 136657196) has the molecular formula C41H41Cl2N15O7S2 and a molecular weight of 990.92 g/mol. Its IUPAC name is 4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane.

Molecular Properties

• Compound Name: 4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane
• PubChem CID: 136657196
• Molecular Formula: C41H41Cl2N15O7S2
• Molecular Weight: 990.92 g/mol
• Exact Mass: 989.21
• IUPAC Name: 4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane
• SMILES: CC(C)C.Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(C)c(/N=N/c6cc(Nc7nc(N)nc(Cl)n7)ccc6S(=O)(=O)O)c(O)c5c4N)c3)n2)cc1
• InChI: InChI=1S/C37H31Cl2N15O7S2.C4H10/c1-16-4-7-20(8-5-16)42-36-47-33(39)48-37(50-36)44-21-9-6-17(2)23(14-21)51-54-30-26(63(59,60)61)13-19-12-18(3)29(31(55)27(19)28(30)40)53-52-24-15-22(10-11-25(24)62(56,57)58)43-35-46-32(38)45-34(41)49-35;1-4(2)3/h4-15,55H,40H2,1-3H3,(H,56,57,58)(H,59,60,61)(H3,41,43,45,46,49)(H2,42,44,47,48,50);4H,1-3H3/b53-52+,54-51+
• InChIKey: FRKNBGGNTJDBBG-AXIHZGPXSA-N
• XLogP: 10.53
• TPSA: 343.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	990.92
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane (CID 136657196) is 4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane.

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

The canonical SMILES for 4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane is CC(C)C.Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(C)c(/N=N/c6cc(Nc7nc(N)nc(Cl)n7)ccc6S(=O)(=O)O)c(O)c5c4N)c3)n2)cc1.

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

The InChIKey is FRKNBGGNTJDBBG-AXIHZGPXSA-N. The full InChI is InChI=1S/C37H31Cl2N15O7S2.C4H10/c1-16-4-7-20(8-5-16)42-36-47-33(39)48-37(50-36)44-21-9-6-17(2)23(14-21)51-54-30-26(63(59,60)61)13-19-12-18(3)29(31(55)27(19)28(30)40)53-52-24-15-22(10-11-25(24)62(56,57)58)43-35-46-32(38)45-34(41)49-35;1-4(2)3/h4-15,55H,40H2,1-3H3,(H,56,57,58)(H,59,60,61)(H3,41,43,45,46,49)(H2,42,44,47,48,50);4H,1-3H3/b53-52+,54-51+;.

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

4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane has a molecular weight of 990.92 g/mol, XLogP of 10.53, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane is sourced from PubChem (CID 136657196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).