5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C29H25N9O16S5 — CID 142022629

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

5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 142022629) has the molecular formula C29H25N9O16S5 and a molecular weight of 915.90 g/mol. Its IUPAC name is 5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 142022629
• Molecular Formula: C29H25N9O16S5
• Molecular Weight: 915.90 g/mol
• Exact Mass: 915.00
• IUPAC Name: 5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(NC#N)nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)n4)c3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C29H25N9O16S5/c1-15-2-7-20(22(10-15)57(45,46)47)37-38-25-23(58(48,49)50)12-16-11-19(56(42,43)44)13-21(24(16)26(25)39)33-29-35-27(31-14-30)34-28(36-29)32-17-3-5-18(6-4-17)55(40,41)9-8-54-59(51,52)53/h2-7,10-13,39H,8-9H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,31,32,33,34,35,36)/b38-37+
• InChIKey: DSVGASQNDJNLGJ-HEFFKOSUSA-N
• XLogP: 3.17
• TPSA: 404.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.90
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 142022629) is 5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(NC#N)nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)n4)c3c2O)c(S(=O)(=O)O)c1.

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

The InChIKey is DSVGASQNDJNLGJ-HEFFKOSUSA-N. The full InChI is InChI=1S/C29H25N9O16S5/c1-15-2-7-20(22(10-15)57(45,46)47)37-38-25-23(58(48,49)50)12-16-11-19(56(42,43)44)13-21(24(16)26(25)39)33-29-35-27(31-14-30)34-28(36-29)32-17-3-5-18(6-4-17)55(40,41)9-8-54-59(51,52)53/h2-7,10-13,39H,8-9H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,31,32,33,34,35,36)/b38-37+.

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

5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 915.90 g/mol, XLogP of 3.17, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 142022629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).