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

C27H29N5O13S6 — CID 147145673

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

3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 147145673) has the molecular formula C27H29N5O13S6 and a molecular weight of 823.95 g/mol. Its IUPAC name is 3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 147145673
• Molecular Formula: C27H29N5O13S6
• Molecular Weight: 823.95 g/mol
• Exact Mass: 823.01
• IUPAC Name: 3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)ccc1Cc1nc(SCCCS(=O)(=O)O)nc(SCCCS(=O)(=O)O)n1
• InChI: InChI=1S/C27H29N5O13S6/c1-45-22-15-18(31-32-19-14-21-20(24(16-19)51(42,43)44)5-2-6-23(21)50(39,40)41)8-7-17(22)13-25-28-26(46-9-3-11-48(33,34)35)30-27(29-25)47-10-4-12-49(36,37)38/h2,5-8,14-16H,3-4,9-13H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-31+
• InChIKey: BSZQVHSVEIRTFE-QNEJGDQOSA-N
• XLogP: 4.27
• TPSA: 290.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.95
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 147145673) is 3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)ccc1Cc1nc(SCCCS(=O)(=O)O)nc(SCCCS(=O)(=O)O)n1.

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

The InChIKey is BSZQVHSVEIRTFE-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H29N5O13S6/c1-45-22-15-18(31-32-19-14-21-20(24(16-19)51(42,43)44)5-2-6-23(21)50(39,40)41)8-7-17(22)13-25-28-26(46-9-3-11-48(33,34)35)30-27(29-25)47-10-4-12-49(36,37)38/h2,5-8,14-16H,3-4,9-13H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-31+.

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

3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 823.95 g/mol, XLogP of 4.27, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]methyl]-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 147145673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).