5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C25H25N7O12S3 — CID 142080268

About 5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 142080268) has the molecular formula C25H25N7O12S3 and a molecular weight of 711.71 g/mol. Its IUPAC name is 5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 142080268
• Molecular Formula: C25H25N7O12S3
• Molecular Weight: 711.71 g/mol
• Exact Mass: 711.07
• IUPAC Name: 5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: CC1CN(c2nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c34)[nH]c(=O)n2)CC(C)O1
• InChI: InChI=1S/C25H25N7O12S3/c1-12-10-32(11-13(2)44-12)24-27-23(28-25(34)29-24)26-17-9-15(45(35,36)37)7-14-8-19(47(41,42)43)21(22(33)20(14)17)31-30-16-5-3-4-6-18(16)46(38,39)40/h3-9,12-13,33H,10-11H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,26,27,28,29,34)/b31-30+
• InChIKey: FUYJWCLTSQATID-NVQSTNCTSA-N
• XLogP: 2.54
• TPSA: 291.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.71
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 142080268) is 5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is CC1CN(c2nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c34)[nH]c(=O)n2)CC(C)O1.

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

The InChIKey is FUYJWCLTSQATID-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H25N7O12S3/c1-12-10-32(11-13(2)44-12)24-27-23(28-25(34)29-24)26-17-9-15(45(35,36)37)7-14-8-19(47(41,42)43)21(22(33)20(14)17)31-30-16-5-3-4-6-18(16)46(38,39)40/h3-9,12-13,33H,10-11H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,26,27,28,29,34)/b31-30+.

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

5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 711.71 g/mol, XLogP of 2.54, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 142080268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).