disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide

C126H168N10Na2O34 — CID 157257139

About disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide

disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide (PubChem CID 157257139) has the molecular formula C126H168N10Na2O34 and a molecular weight of 2412.75 g/mol. Its IUPAC name is disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide.

Molecular Properties

• Compound Name: disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide
• PubChem CID: 157257139
• Molecular Formula: C126H168N10Na2O34
• Molecular Weight: 2412.75 g/mol
• Exact Mass: 2411.15
• IUPAC Name: disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide
• SMILES: C.C.C.C.C1CCOC1.CC(C)(C)c1cc(C(C)(C)C(=O)O)c(O)cc1NC(=O)c1c[nH]c2ccccc2c1=O.CC(C)(C)c1cc(C(C)(C)C(=O)O)c(O)cc1[N+](=O)[O-].CC(C)(C)c1cc2c(cc1N)OC(=O)C2(C)C.CC(C)(C)c1cc2c(cc1NC(=O)c1c[nH]c3ccccc3c1=O)OC(=O)C2(C)C.CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OC(=O)C2(C)C.CO.CO.COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C(N)=O.O=C(O)c1c[nH]c2ccccc2c1=O.[Na+].[Na+].[OH-].[OH-]
• InChI: InChI=1S/C24H26N2O5.C24H24N2O4.C16H22N2O6.C14H19NO5.C14H17NO4.C14H19NO2.C10H7NO3.C4H8O.2CH4O.4CH4.2Na.2H2O/c1-23(2,3)15-10-16(24(4,5)22(30)31)19(27)11-18(15)26-21(29)14-12-25-17-9-7-6-8-13(17)20(14)28;1-23(2,3)15-10-16-19(30-22(29)24(16,4)5)11-18(15)26-21(28)14-12-25-17-9-7-6-8-13(17)20(14)27;1-15(2,3)9-7-10(16(4,5)13(17)19)12(24-14(20)23-6)8-11(9)18(21)22;1-13(2,3)8-6-9(14(4,5)12(17)18)11(16)7-10(8)15(19)20;1-13(2,3)8-6-9-11(7-10(8)15(17)18)19-12(16)14(9,4)5;1-13(2,3)8-6-9-11(7-10(8)15)17-12(16)14(9,4)5;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-2-4-5-3-1;2*1-2;;;;;;;;/h6-12,27H,1-5H3,(H,25,28)(H,26,29)(H,30,31);6-12H,1-5H3,(H,25,27)(H,26,28);7-8H,1-6H3,(H2,17,19);6-7,16H,1-5H3,(H,17,18);6-7H,1-5H3;6-7H,15H2,1-5H3;1-5H,(H,11,12)(H,13,14);1-4H2;2*2H,1H3;4*1H4;;;2*1H2/q;;;;;;;;;;;;;;2*+1;;/p-2
• InChIKey: AXADREHTYXTQLH-UHFFFAOYSA-L
• XLogP: 17.47
• TPSA: 731.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2412.75
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide?

The IUPAC name of disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide (CID 157257139) is disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide.

What is the SMILES notation for disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide?

The canonical SMILES for disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide is C.C.C.C.C1CCOC1.CC(C)(C)c1cc(C(C)(C)C(=O)O)c(O)cc1NC(=O)c1c[nH]c2ccccc2c1=O.CC(C)(C)c1cc(C(C)(C)C(=O)O)c(O)cc1[N+](=O)[O-].CC(C)(C)c1cc2c(cc1N)OC(=O)C2(C)C.CC(C)(C)c1cc2c(cc1NC(=O)c1c[nH]c3ccccc3c1=O)OC(=O)C2(C)C.CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OC(=O)C2(C)C.CO.CO.COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C(N)=O.O=C(O)c1c[nH]c2ccccc2c1=O.[Na+].[Na+].[OH-].[OH-].

What is the InChIKey of disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide?

The InChIKey is AXADREHTYXTQLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26N2O5.C24H24N2O4.C16H22N2O6.C14H19NO5.C14H17NO4.C14H19NO2.C10H7NO3.C4H8O.2CH4O.4CH4.2Na.2H2O/c1-23(2,3)15-10-16(24(4,5)22(30)31)19(27)11-18(15)26-21(29)14-12-25-17-9-7-6-8-13(17)20(14)28;1-23(2,3)15-10-16-19(30-22(29)24(16,4)5)11-18(15)26-21(28)14-12-25-17-9-7-6-8-13(17)20(14)27;1-15(2,3)9-7-10(16(4,5)13(17)19)12(24-14(20)23-6)8-11(9)18(21)22;1-13(2,3)8-6-9(14(4,5)12(17)18)11(16)7-10(8)15(19)20;1-13(2,3)8-6-9-11(7-10(8)15(17)18)19-12(16)14(9,4)5;1-13(2,3)8-6-9-11(7-10(8)15)17-12(16)14(9,4)5;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-2-4-5-3-1;2*1-2;;;;;;;;/h6-12,27H,1-5H3,(H,25,28)(H,26,29)(H,30,31);6-12H,1-5H3,(H,25,27)(H,26,28);7-8H,1-6H3,(H2,17,19);6-7,16H,1-5H3,(H,17,18);6-7H,1-5H3;6-7H,15H2,1-5H3;1-5H,(H,11,12)(H,13,14);1-4H2;2*2H,1H3;4*1H4;;;2*1H2/q;;;;;;;;;;;;;;2*+1;;/p-2.

What are the key properties of disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide?

disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide has a molecular weight of 2412.75 g/mol, XLogP of 17.47, 15 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one;[2-(1-amino-2-methyl-1-oxopropan-2-yl)-4-tert-butyl-5-nitrophenyl] methyl carbonate;5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one;N-(5-tert-butyl-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-4-oxo-1H-quinoline-3-carboxamide;2-(5-tert-butyl-2-hydroxy-4-nitrophenyl)-2-methylpropanoic acid;2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoic acid;methane;methanol;oxolane;4-oxo-1H-quinoline-3-carboxylic acid;dihydroxide is sourced from PubChem (CID 157257139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).