3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid

C37H34N8O12S4 — CID 58165338

About 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 58165338) has the molecular formula C37H34N8O12S4 and a molecular weight of 910.99 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 58165338
• Molecular Formula: C37H34N8O12S4
• Molecular Weight: 910.99 g/mol
• Exact Mass: 910.12
• IUPAC Name: 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)cc1Cc1nc(Cc2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
• InChI: InChI=1S/C37H34N8O12S4/c1-22-16-31(45-44-28-19-30-29(34(21-28)61(55,56)57)9-6-10-32(30)59(49,50)51)23(2)15-25(22)18-36-39-35(40-37(41-36)38-13-14-58(46,47)48)17-24-11-12-27(20-33(24)60(52,53)54)43-42-26-7-4-3-5-8-26/h3-12,15-16,19-21H,13-14,17-18H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,38,39,40,41)/b43-42+,45-44+
• InChIKey: SOJVXTWQMAPVGI-NITPHVIHSA-N
• XLogP: 6.69
• TPSA: 317.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.99
LogP ≤ 5	6.69
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 58165338) is 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)cc1Cc1nc(Cc2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)nc(NCCS(=O)(=O)O)n1.

What is the InChIKey of 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is SOJVXTWQMAPVGI-NITPHVIHSA-N. The full InChI is InChI=1S/C37H34N8O12S4/c1-22-16-31(45-44-28-19-30-29(34(21-28)61(55,56)57)9-6-10-32(30)59(49,50)51)23(2)15-25(22)18-36-39-35(40-37(41-36)38-13-14-58(46,47)48)17-24-11-12-27(20-33(24)60(52,53)54)43-42-26-7-4-3-5-8-26/h3-12,15-16,19-21H,13-14,17-18H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,38,39,40,41)/b43-42+,45-44+.

What are the key properties of 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 910.99 g/mol, XLogP of 6.69, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,5-dimethyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 58165338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).