5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

C31H24ClN7O20S6 — CID 165360424

About 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 165360424) has the molecular formula C31H24ClN7O20S6 and a molecular weight of 1042.42 g/mol. Its IUPAC name is 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 165360424
• Molecular Formula: C31H24ClN7O20S6
• Molecular Weight: 1042.42 g/mol
• Exact Mass: 1040.91
• IUPAC Name: 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5O)c(O)c34)n2)cc1
• InChI: InChI=1S/C31H24ClN7O20S6/c32-29-35-30(33-15-4-6-16(7-5-15)60(42,43)9-8-59-65(56,57)58)37-31(36-29)34-19-12-17(61(44,45)46)10-14-11-23(64(53,54)55)26(28(41)24(14)19)39-38-20-13-22(63(50,51)52)18-2-1-3-21(62(47,48)49)25(18)27(20)40/h1-7,10-13,40-41H,8-9H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,33,34,35,36,37)/b39-38+
• InChIKey: HSHJPHIRVGARSQ-YMZYAJTMSA-N
• XLogP: 3.73
• TPSA: 443.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.42
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid (CID 165360424) is 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5O)c(O)c34)n2)cc1.

What is the InChIKey of 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is HSHJPHIRVGARSQ-YMZYAJTMSA-N. The full InChI is InChI=1S/C31H24ClN7O20S6/c32-29-35-30(33-15-4-6-16(7-5-15)60(42,43)9-8-59-65(56,57)58)37-31(36-29)34-19-12-17(61(44,45)46)10-14-11-23(64(53,54)55)26(28(41)24(14)19)39-38-20-13-22(63(50,51)52)18-2-1-3-21(62(47,48)49)25(18)27(20)40/h1-7,10-13,40-41H,8-9H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,33,34,35,36,37)/b39-38+.

What are the key properties of 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1042.42 g/mol, XLogP of 3.73, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165360424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).