5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

C27H26N8O11S3 — CID 135787835

About 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135787835) has the molecular formula C27H26N8O11S3 and a molecular weight of 734.75 g/mol. Its IUPAC name is 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 135787835
• Molecular Formula: C27H26N8O11S3
• Molecular Weight: 734.75 g/mol
• Exact Mass: 734.09
• IUPAC Name: 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: CCNc1nc(NCCO)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/C27H26N8O11S3/c1-2-28-25-31-26(29-9-10-36)33-27(32-25)30-19-13-16(47(38,39)40)11-15-12-20(48(41,42)43)22(23(37)21(15)19)35-34-18-8-7-14-5-3-4-6-17(14)24(18)49(44,45)46/h3-8,11-13,36-37H,2,9-10H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,28,29,30,31,32,33)/b35-34+
• InChIKey: JLOJLIBQLCCQDQ-XAHDOWKMSA-N
• XLogP: 3.62
• TPSA: 303.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.75
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid (CID 135787835) is 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid is CCNc1nc(NCCO)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-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is JLOJLIBQLCCQDQ-XAHDOWKMSA-N. The full InChI is InChI=1S/C27H26N8O11S3/c1-2-28-25-31-26(29-9-10-36)33-27(32-25)30-19-13-16(47(38,39)40)11-15-12-20(48(41,42)43)22(23(37)21(15)19)35-34-18-8-7-14-5-3-4-6-17(14)24(18)49(44,45)46/h3-8,11-13,36-37H,2,9-10H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,28,29,30,31,32,33)/b35-34+.

What are the key properties of 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 734.75 g/mol, XLogP of 3.62, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135787835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).