7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

C29H23Br2ClN8O7S2 — CID 90368939

About 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 90368939) has the molecular formula C29H23Br2ClN8O7S2 and a molecular weight of 854.95 g/mol. Its IUPAC name is 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 90368939
• Molecular Formula: C29H23Br2ClN8O7S2
• Molecular Weight: 854.95 g/mol
• Exact Mass: 851.92
• IUPAC Name: 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: Cc1cc(Nc2nc(Cl)nc(Nc3cccc(NC(=O)C(Br)CBr)c3)n2)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C29H23Br2ClN8O7S2/c1-15-9-19(35-29-37-27(32)36-28(38-29)34-18-4-2-3-17(11-18)33-26(41)23(31)14-30)7-8-24(15)40-39-20-6-5-16-10-21(48(42,43)44)13-25(22(16)12-20)49(45,46)47/h2-13,23H,14H2,1H3,(H,33,41)(H,42,43,44)(H,45,46,47)(H2,34,35,36,37,38)/b40-39+
• InChIKey: WJIVXGSDNRFUJQ-XQQUEIPISA-N
• XLogP: 7.48
• TPSA: 225.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.95
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 90368939) is 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is Cc1cc(Nc2nc(Cl)nc(Nc3cccc(NC(=O)C(Br)CBr)c3)n2)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.

What is the InChIKey of 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is WJIVXGSDNRFUJQ-XQQUEIPISA-N. The full InChI is InChI=1S/C29H23Br2ClN8O7S2/c1-15-9-19(35-29-37-27(32)36-28(38-29)34-18-4-2-3-17(11-18)33-26(41)23(31)14-30)7-8-24(15)40-39-20-6-5-16-10-21(48(42,43)44)13-25(22(16)12-20)49(45,46)47/h2-13,23H,14H2,1H3,(H,33,41)(H,42,43,44)(H,45,46,47)(H2,34,35,36,37,38)/b40-39+.

What are the key properties of 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 854.95 g/mol, XLogP of 7.48, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 90368939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).