5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate

C26H20N7O10S3-3 — CID 135787838

About 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate

5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135787838) has the molecular formula C26H20N7O10S3-3 and a molecular weight of 686.69 g/mol. Its IUPAC name is 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 135787838
• Molecular Formula: C26H20N7O10S3-3
• Molecular Weight: 686.69 g/mol
• Exact Mass: 686.05
• IUPAC Name: 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: CCNc1nc(C)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccc5ccccc5c4S(=O)(=O)[O-])c(O)c23)n1
• InChI: InChI=1S/C26H23N7O10S3/c1-3-27-25-28-13(2)29-26(31-25)30-19-12-16(44(35,36)37)10-15-11-20(45(38,39)40)22(23(34)21(15)19)33-32-18-9-8-14-6-4-5-7-17(14)24(18)46(41,42)43/h4-12,34H,3H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,27,28,29,30,31)/p-3/b33-32+
• InChIKey: IIBSFPPUGSHCJN-ULIFNZDWSA-K
• XLogP: 3.50
• TPSA: 279.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.69
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate (CID 135787838) is 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate is CCNc1nc(C)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccc5ccccc5c4S(=O)(=O)[O-])c(O)c23)n1.

What is the InChIKey of 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is IIBSFPPUGSHCJN-ULIFNZDWSA-K. The full InChI is InChI=1S/C26H23N7O10S3/c1-3-27-25-28-13(2)29-26(31-25)30-19-12-16(44(35,36)37)10-15-11-20(45(38,39)40)22(23(34)21(15)19)33-32-18-9-8-14-6-4-5-7-17(14)24(18)46(41,42)43/h4-12,34H,3H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,27,28,29,30,31)/p-3/b33-32+.

What are the key properties of 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 686.69 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135787838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).