6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate

C35H36ClN11O13S4 — CID 144979865

About 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate

6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 144979865) has the molecular formula C35H36ClN11O13S4 and a molecular weight of 982.46 g/mol. Its IUPAC name is 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 144979865
• Molecular Formula: C35H36ClN11O13S4
• Molecular Weight: 982.46 g/mol
• Exact Mass: 981.11
• IUPAC Name: 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
• SMILES: CN(C)c1ccc(N)c(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)c1.Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C19H22ClN7O6S2.C16H14N4O7S2/c1-27(2)13-5-8-15(21)16(11-13)23-19-25-17(20)24-18(26-19)22-12-3-6-14(7-4-12)34(28,29)10-9-33-35(30,31)32;17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16/h3-8,11H,9-10,21H2,1-2H3,(H,30,31,32)(H2,22,23,24,25,26);1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)/b;20-19+
• InChIKey: MWXRNLMUONLDMI-FFWSMYFKSA-N
• XLogP: 4.87
• TPSA: 395.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.46
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?

The IUPAC name of 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (CID 144979865) is 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.

What is the SMILES notation for 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?

The canonical SMILES for 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is CN(C)c1ccc(N)c(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)c1.Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)c1.

What is the InChIKey of 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?

The InChIKey is MWXRNLMUONLDMI-FFWSMYFKSA-N. The full InChI is InChI=1S/C19H22ClN7O6S2.C16H14N4O7S2/c1-27(2)13-5-8-15(21)16(11-13)23-19-25-17(20)24-18(26-19)22-12-3-6-14(7-4-12)34(28,29)10-9-33-35(30,31)32;17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16/h3-8,11H,9-10,21H2,1-2H3,(H,30,31,32)(H2,22,23,24,25,26);1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)/b;20-19+.

What are the key properties of 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?

6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 982.46 g/mol, XLogP of 4.87, 14 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;2-[4-[[4-[2-amino-5-(dimethylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 144979865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).