trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate

C26H17ClN7Na3O9S3 — CID 101182339

About trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate

trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate (PubChem CID 101182339) has the molecular formula C26H17ClN7Na3O9S3 and a molecular weight of 772.09 g/mol. Its IUPAC name is trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate
• PubChem CID: 101182339
• Molecular Formula: C26H17ClN7Na3O9S3
• Molecular Weight: 772.09 g/mol
• Exact Mass: 770.96
• IUPAC Name: trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate
• SMILES: CN(c1ccc(/N=N/c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2)cc1)c1nc(Cl)nc(Nc2cccc(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H20ClN7O9S3.3Na/c1-34(26-30-24(27)29-25(31-26)28-17-3-2-4-20(13-17)44(35,36)37)19-8-5-16(6-9-19)32-33-18-7-10-22-15(11-18)12-21(45(38,39)40)14-23(22)46(41,42)43;;;/h2-14H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,28,29,30,31);;;/q;3*+1/p-3/b33-32+
• InChIKey: VOCZPLNPYFIUDY-KGMXHPFTSA-K
• XLogP: -4.67
• TPSA: 250.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.09
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	1
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 trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate?

The IUPAC name of trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate (CID 101182339) is trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate.

What is the SMILES notation for trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate?

The canonical SMILES for trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate is CN(c1ccc(/N=N/c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2)cc1)c1nc(Cl)nc(Nc2cccc(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate?

The InChIKey is VOCZPLNPYFIUDY-KGMXHPFTSA-K. The full InChI is InChI=1S/C26H20ClN7O9S3.3Na/c1-34(26-30-24(27)29-25(31-26)28-17-3-2-4-20(13-17)44(35,36)37)19-8-5-16(6-9-19)32-33-18-7-10-22-15(11-18)12-21(45(38,39)40)14-23(22)46(41,42)43;;;/h2-14H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,28,29,30,31);;;/q;3*+1/p-3/b33-32+;;;.

What are the key properties of trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate?

trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate has a molecular weight of 772.09 g/mol, XLogP of -4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]-methylamino]phenyl]diazenyl]naphthalene-1,3-disulfonate is sourced from PubChem (CID 101182339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).