4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid

C26H28N6O13S5 — CID 90471055

About 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid

4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 90471055) has the molecular formula C26H28N6O13S5 and a molecular weight of 792.87 g/mol. Its IUPAC name is 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 90471055
• Molecular Formula: C26H28N6O13S5
• Molecular Weight: 792.87 g/mol
• Exact Mass: 792.03
• IUPAC Name: 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: COc1cccc(/N=N/c2ccc3c(N(S)c4nc(CCCS(=O)(=O)O)nc(CCCS(=O)(=O)O)n4)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1
• InChI: InChI=1S/C26H28N6O13S5/c1-45-18-6-2-5-16(13-18)30-31-17-9-10-19-20(14-17)21(49(39,40)41)15-22(50(42,43)44)25(19)32(46)26-28-23(7-3-11-47(33,34)35)27-24(29-26)8-4-12-48(36,37)38/h2,5-6,9-10,13-15,46H,3-4,7-8,11-12H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b31-30+
• InChIKey: IGZDILWVJBQPRR-NVQSTNCTSA-N
• XLogP: 3.57
• TPSA: 293.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.87
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid (CID 90471055) is 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid is COc1cccc(/N=N/c2ccc3c(N(S)c4nc(CCCS(=O)(=O)O)nc(CCCS(=O)(=O)O)n4)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1.

What is the InChIKey of 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is IGZDILWVJBQPRR-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H28N6O13S5/c1-45-18-6-2-5-16(13-18)30-31-17-9-10-19-20(14-17)21(49(39,40)41)15-22(50(42,43)44)25(19)32(46)26-28-23(7-3-11-47(33,34)35)27-24(29-26)8-4-12-48(36,37)38/h2,5-6,9-10,13-15,46H,3-4,7-8,11-12H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b31-30+.

What are the key properties of 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid?

4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 792.87 g/mol, XLogP of 3.57, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,6-bis(3-sulfopropyl)-1,3,5-triazin-2-yl]-sulfanylamino]-7-[(3-methoxyphenyl)diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 90471055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).