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

C30H17N6Na5O14S4 — CID 170847523

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

pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate (PubChem CID 170847523) has the molecular formula C30H17N6Na5O14S4 and a molecular weight of 928.71 g/mol. Its IUPAC name is pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate
• PubChem CID: 170847523
• Molecular Formula: C30H17N6Na5O14S4
• Molecular Weight: 928.71 g/mol
• Exact Mass: 927.92
• IUPAC Name: pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate
• SMILES: O=C([O-])c1cccc(N=c2nc(Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)[nH]c(Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H22N6O14S4.5Na/c37-27(38)15-2-1-3-18(8-15)31-28-34-29(32-19-4-6-23-16(9-19)11-21(51(39,40)41)13-25(23)53(45,46)47)36-30(35-28)33-20-5-7-24-17(10-20)12-22(52(42,43)44)14-26(24)54(48,49)50;;;;;/h1-14H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,31,32,33,34,35,36);;;;;/q;5*+1/p-5
• InChIKey: SSVIKDPKXFQQNN-UHFFFAOYSA-I
• XLogP: -14.17
• TPSA: 346.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.71
LogP ≤ 5	-14.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate (CID 170847523) is pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate.

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

The canonical SMILES for pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate is O=C([O-])c1cccc(N=c2nc(Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)[nH]c(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-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate?

The InChIKey is SSVIKDPKXFQQNN-UHFFFAOYSA-I. The full InChI is InChI=1S/C30H22N6O14S4.5Na/c37-27(38)15-2-1-3-18(8-15)31-28-34-29(32-19-4-6-23-16(9-19)11-21(51(39,40)41)13-25(23)53(45,46)47)36-30(35-28)33-20-5-7-24-17(10-20)12-22(52(42,43)44)14-26(24)54(48,49)50;;;;;/h1-14H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,31,32,33,34,35,36);;;;;/q;5*+1/p-5.

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

pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate has a molecular weight of 928.71 g/mol, XLogP of -14.17, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;3-[[2,6-bis[(5,7-disulfonatonaphthalen-2-yl)amino]-1H-1,3,5-triazin-4-ylidene]amino]benzoate is sourced from PubChem (CID 170847523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).