pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate

C30H17N6Na5O11S3 — CID 23554171

About pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate

pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 23554171) has the molecular formula C30H17N6Na5O11S3 and a molecular weight of 848.65 g/mol. Its IUPAC name is pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 23554171
• Molecular Formula: C30H17N6Na5O11S3
• Molecular Weight: 848.65 g/mol
• Exact Mass: 847.96
• IUPAC Name: pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: O=C([O-])c1cccc(Nc2nc(Nc3ccc4c(S(=O)(=O)[O-])c[c-]cc4c3)nc(Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H21N6O11S3.5Na/c37-27(38)17-4-1-5-19(12-17)31-28-34-29(32-20-7-9-23-16(11-20)3-2-6-25(23)49(42,43)44)36-30(35-28)33-21-8-10-24-18(13-21)14-22(48(39,40)41)15-26(24)50(45,46)47;;;;;/h1,3-15H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H3,31,32,33,34,35,36);;;;;/q-1;5*+1/p-4
• InChIKey: DEVCSCSEXWIWSG-UHFFFAOYSA-J
• XLogP: -12.70
• TPSA: 286.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.65
LogP ≤ 5	-12.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate (CID 23554171) is pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate is O=C([O-])c1cccc(Nc2nc(Nc3ccc4c(S(=O)(=O)[O-])c[c-]cc4c3)nc(Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is DEVCSCSEXWIWSG-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H21N6O11S3.5Na/c37-27(38)17-4-1-5-19(12-17)31-28-34-29(32-20-7-9-23-16(11-20)3-2-6-25(23)49(42,43)44)36-30(35-28)33-21-8-10-24-18(13-21)14-22(48(39,40)41)15-26(24)50(45,46)47;;;;;/h1,3-15H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H3,31,32,33,34,35,36);;;;;/q-1;5*+1/p-4.

What are the key properties of pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?

pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 848.65 g/mol, XLogP of -12.70, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;3-[[4-[(5,7-disulfonatonaphthalen-2-yl)amino]-6-[(5-sulfonato-7H-naphthalen-7-id-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 23554171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).