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

C24H26N8O12S3 — CID 142080263

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

3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol (PubChem CID 142080263) has the molecular formula C24H26N8O12S3 and a molecular weight of 714.72 g/mol. Its IUPAC name is 3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol.

Molecular Properties

• Compound Name: 3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol
• PubChem CID: 142080263
• Molecular Formula: C24H26N8O12S3
• Molecular Weight: 714.72 g/mol
• Exact Mass: 714.08
• IUPAC Name: 3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol
• SMILES: CO.Nc1ccc(S(=O)(=O)O)c(/N=N/c2cc3c(Nc4nc(N5CCOCC5)nc(=O)[nH]4)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)c1
• InChI: InChI=1S/C23H22N8O11S3.CH4O/c24-13-1-2-19(44(36,37)38)17(9-13)29-30-18-11-15-12(8-20(18)45(39,40)41)7-14(43(33,34)35)10-16(15)25-21-26-22(28-23(32)27-21)31-3-5-42-6-4-31;1-2/h1-2,7-11H,3-6,24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H2,25,26,27,28,32);2H,1H3/b30-29+
• InChIKey: MIKFFGWEFLVPRO-BXGDTPBJSA-N
• XLogP: 1.24
• TPSA: 317.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.72
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol?

The IUPAC name of 3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol (CID 142080263) is 3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol.

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

The canonical SMILES for 3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol is CO.Nc1ccc(S(=O)(=O)O)c(/N=N/c2cc3c(Nc4nc(N5CCOCC5)nc(=O)[nH]4)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)c1.

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

The InChIKey is MIKFFGWEFLVPRO-BXGDTPBJSA-N. The full InChI is InChI=1S/C23H22N8O11S3.CH4O/c24-13-1-2-19(44(36,37)38)17(9-13)29-30-18-11-15-12(8-20(18)45(39,40)41)7-14(43(33,34)35)10-16(15)25-21-26-22(28-23(32)27-21)31-3-5-42-6-4-31;1-2/h1-2,7-11H,3-6,24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H2,25,26,27,28,32);2H,1H3/b30-29+;.

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

3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol has a molecular weight of 714.72 g/mol, XLogP of 1.24, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-amino-2-sulfophenyl)diazenyl]-5-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]naphthalene-2,7-disulfonic acid;methanol is sourced from PubChem (CID 142080263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).