hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate

C46H28Li6N16O18S4 — CID 20681738

About hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate

hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate (PubChem CID 20681738) has the molecular formula C46H28Li6N16O18S4 and a molecular weight of 1262.74 g/mol. Its IUPAC name is hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
• PubChem CID: 20681738
• Molecular Formula: C46H28Li6N16O18S4
• Molecular Weight: 1262.74 g/mol
• Exact Mass: 1262.16
• IUPAC Name: hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
• SMILES: Nc1nc(Nc2ccc(Nc3nc(N)nc(Nc4cc(S(=O)(=O)[O-])cc5cc(SOO[O-])c(/N=N/c6ccccc6C(=O)[O-])c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(SOO[O-])c(/N=N/c4ccccc4C(=O)[O-])c(O)c23)n1.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C46H34N16O18S4.6Li/c47-41-53-43(57-45(55-41)51-29-17-23(83(71,72)73)13-19-15-31(81-79-77-69)35(37(63)33(19)29)61-59-27-7-3-1-5-25(27)39(65)66)49-21-9-11-22(12-10-21)50-44-54-42(48)56-46(58-44)52-30-18-24(84(74,75)76)14-20-16-32(82-80-78-70)36(38(64)34(20)30)62-60-28-8-4-2-6-26(28)40(67)68;;;;;;/h1-18,63-64,69-70H,(H,65,66)(H,67,68)(H,71,72,73)(H,74,75,76)(H4,47,49,51,53,55,57)(H4,48,50,52,54,56,58);;;;;;/q;6*+1/p-6/b61-59+,62-60+
• InChIKey: CBTSORHJBFBPFB-AQBRTFBSSA-H
• XLogP: -14.24
• TPSA: 545.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.74
LogP ≤ 5	-14.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate?

The IUPAC name of hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate (CID 20681738) is hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate.

What is the SMILES notation for hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate?

The canonical SMILES for hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate is Nc1nc(Nc2ccc(Nc3nc(N)nc(Nc4cc(S(=O)(=O)[O-])cc5cc(SOO[O-])c(/N=N/c6ccccc6C(=O)[O-])c(O)c45)n3)cc2)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(SOO[O-])c(/N=N/c4ccccc4C(=O)[O-])c(O)c23)n1.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].

What is the InChIKey of hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate?

The InChIKey is CBTSORHJBFBPFB-AQBRTFBSSA-H. The full InChI is InChI=1S/C46H34N16O18S4.6Li/c47-41-53-43(57-45(55-41)51-29-17-23(83(71,72)73)13-19-15-31(81-79-77-69)35(37(63)33(19)29)61-59-27-7-3-1-5-25(27)39(65)66)49-21-9-11-22(12-10-21)50-44-54-42(48)56-46(58-44)52-30-18-24(84(74,75)76)14-20-16-32(82-80-78-70)36(38(64)34(20)30)62-60-28-8-4-2-6-26(28)40(67)68;;;;;;/h1-18,63-64,69-70H,(H,65,66)(H,67,68)(H,71,72,73)(H,74,75,76)(H4,47,49,51,53,55,57)(H4,48,50,52,54,56,58);;;;;;/q;6*+1/p-6/b61-59+,62-60+;;;;;;.

What are the key properties of hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate?

hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate has a molecular weight of 1262.74 g/mol, XLogP of -14.24, 22 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate is sourced from PubChem (CID 20681738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).