nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate

C62H37F4Li9N16O34S10 — CID 160812524

About nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate

nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate (PubChem CID 160812524) has the molecular formula C62H37F4Li9N16O34S10 and a molecular weight of 2009.19 g/mol. Its IUPAC name is nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
• PubChem CID: 160812524
• Molecular Formula: C62H37F4Li9N16O34S10
• Molecular Weight: 2009.19 g/mol
• Exact Mass: 2008.02
• IUPAC Name: nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
• SMILES: CC(=O)C(/N=N/c1cc(Nc2cc(F)nc(F)n2)ccc1S(=O)(=O)[O-])C(=O)Nc1ccc2c(O)c(/N=N/c3ccc4c(SOO[O-])cccc4c3S(=O)(=O)[O-])c(SOO[O-])cc2c1S(=O)(=O)[O-].Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(SOO[O-])c(/N=N/c3cc(Nc4cc(F)nc(F)n4)ccc3S(=O)(=O)[O-])c(O)c12.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C34H24F2N8O18S5.C28H22F2N8O16S5.9Li/c1-14(45)28(43-42-22-11-15(5-10-25(22)65(50,51)52)37-27-13-26(35)39-34(36)40-27)33(47)38-20-8-7-17-19(32(20)67(56,57)58)12-24(64-62-60-49)29(30(17)46)44-41-21-9-6-16-18(31(21)66(53,54)55)3-2-4-23(16)63-61-59-48;29-21-12-22(34-28(30)33-21)32-15-3-6-19(57(43,44)45)17(11-15)36-37-25-18(55-54-53-40)9-13-10-20(58(46,47)48)26(24(31)23(13)27(25)39)38-35-14-1-4-16(5-2-14)56(41,42)8-7-52-59(49,50)51;;;;;;;;;/h2-13,28,46,48-49H,1H3,(H,38,47)(H,37,39,40)(H,50,51,52)(H,53,54,55)(H,56,57,58);1-6,9-12,39-40H,7-8,31H2,(H,32,33,34)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;;;;;/q;;9*+1/p-9/b43-42+,44-41+;37-36+,38-35+
• InChIKey: SEMGDOXJRGFJEZ-NKFZGRFFSA-E
• XLogP: -20.13
• TPSA: 798.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 34
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2009.19
LogP ≤ 5	-20.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate?

The IUPAC name of nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate (CID 160812524) is nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate.

What is the SMILES notation for nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate?

The canonical SMILES for nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate is CC(=O)C(/N=N/c1cc(Nc2cc(F)nc(F)n2)ccc1S(=O)(=O)[O-])C(=O)Nc1ccc2c(O)c(/N=N/c3ccc4c(SOO[O-])cccc4c3S(=O)(=O)[O-])c(SOO[O-])cc2c1S(=O)(=O)[O-].Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(SOO[O-])c(/N=N/c3cc(Nc4cc(F)nc(F)n4)ccc3S(=O)(=O)[O-])c(O)c12.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].

What is the InChIKey of nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate?

The InChIKey is SEMGDOXJRGFJEZ-NKFZGRFFSA-E. The full InChI is InChI=1S/C34H24F2N8O18S5.C28H22F2N8O16S5.9Li/c1-14(45)28(43-42-22-11-15(5-10-25(22)65(50,51)52)37-27-13-26(35)39-34(36)40-27)33(47)38-20-8-7-17-19(32(20)67(56,57)58)12-24(64-62-60-49)29(30(17)46)44-41-21-9-6-16-18(31(21)66(53,54)55)3-2-4-23(16)63-61-59-48;29-21-12-22(34-28(30)33-21)32-15-3-6-19(57(43,44)45)17(11-15)36-37-25-18(55-54-53-40)9-13-10-20(58(46,47)48)26(24(31)23(13)27(25)39)38-35-14-1-4-16(5-2-14)56(41,42)8-7-52-59(49,50)51;;;;;;;;;/h2-13,28,46,48-49H,1H3,(H,38,47)(H,37,39,40)(H,50,51,52)(H,53,54,55)(H,56,57,58);1-6,9-12,39-40H,7-8,31H2,(H,32,33,34)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;;;;;/q;;9*+1/p-9/b43-42+,44-41+;37-36+,38-35+;;;;;;;;;.

What are the key properties of nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate?

nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate has a molecular weight of 2009.19 g/mol, XLogP of -20.13, 34 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 160812524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).