6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C27H21ClN10O9S3 — CID 136988034

About 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136988034) has the molecular formula C27H21ClN10O9S3 and a molecular weight of 761.18 g/mol. Its IUPAC name is 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 136988034
• Molecular Formula: C27H21ClN10O9S3
• Molecular Weight: 761.18 g/mol
• Exact Mass: 760.03
• IUPAC Name: 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: C=CS(=O)(=O)c1ccc(/N=N\c2cc(S(=O)(=O)O)c(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)cc2Nc2nc(N)nc(Cl)n2)cc1
• InChI: InChI=1S/C27H21ClN10O9S3/c1-2-48(40,41)15-6-4-14(5-7-15)35-36-19-12-22(50(45,46)47)20(11-18(19)31-27-33-25(28)32-26(30)34-27)37-38-24-17(29)8-3-13-9-16(49(42,43)44)10-21(39)23(13)24/h2-12,39H,1,29H2,(H,42,43,44)(H,45,46,47)(H3,30,31,32,33,34)/b36-35-,38-37+
• InChIKey: GURHLZYUZSOTHV-HSXOZYESSA-N
• XLogP: 5.53
• TPSA: 315.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	761.18
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136988034) is 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is C=CS(=O)(=O)c1ccc(/N=N\c2cc(S(=O)(=O)O)c(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)cc2Nc2nc(N)nc(Cl)n2)cc1.

What is the InChIKey of 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is GURHLZYUZSOTHV-HSXOZYESSA-N. The full InChI is InChI=1S/C27H21ClN10O9S3/c1-2-48(40,41)15-6-4-14(5-7-15)35-36-19-12-22(50(45,46)47)20(11-18(19)31-27-33-25(28)32-26(30)34-27)37-38-24-17(29)8-3-13-9-16(49(42,43)44)10-21(39)23(13)24/h2-12,39H,1,29H2,(H,42,43,44)(H,45,46,47)(H3,30,31,32,33,34)/b36-35-,38-37+.

What are the key properties of 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 761.18 g/mol, XLogP of 5.53, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136988034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).