lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate

C101H119LiN16O33 — CID 158299399

IUPAClithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate
SMILESC.CCCCNCCCC.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCOC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)O)n1.Cc1cc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1C(=O)N1Cc2ccccc2C[C@H]1CO.Cc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1ccc([N+](=O)[O-])cc1C(=O)O.O.OC[C@@H]1Cc2ccccc2CN1.[Li+].[OH-]
InChIInChI=1S/C24H24N4O6.C22H20N4O6.C14H13N3O6.C10H13NO.C8H7NO4.C8H19N.C7H6N2O4.C7H10O4.CH4.Li.2H2O/c1-3-34-24(31)21-10-15(2)27(25-21)22-9-8-18(28(32)33)12-20(22)23(30)26-13-17-7-5-4-6-16(17)11-19(26)14-29;1-13-8-19(22(29)30)23-25(13)20-7-6-16(26(31)32)10-18(20)21(28)24-11-15-5-3-2-4-14(15)9-17(24)12-27;1-3-23-14(20)11-6-8(2)16(15-11)12-5-4-9(17(21)22)7-10(12)13(18)19;12-7-10-5-8-3-1-2-4-9(8)6-11-10;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-3-5-7-9-8-6-4-2;8-6-2-1-4(9(12)13)3-5(6)7(10)11;1-3-11-7(10)6(9)4-5(2)8;;;;/h4-10,12,19,29H,3,11,13-14H2,1-2H3;2-8,10,17,27H,9,11-12H2,1H3,(H,29,30);4-7H,3H2,1-2H3,(H,18,19);1-4,10-12H,5-7H2;2-4H,1H3,(H,10,11);9H,3-8H2,1-2H3;1-3H,8H2,(H,10,11);3-4H2,1-2H3;1H4;;2*1H2/q;;;;;;;;;+1;;/p-1/t19-;17-;;10-;;;;;;;;/m00.0......../s1
InChIKeyJALVEJCZFOUFCT-YGFNTOHUSA-M
MW2092.08 g/mol
LogP9.22
Rot. Bonds31

About lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate

lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate (PubChem CID 158299399) has the molecular formula C101H119LiN16O33 and a molecular weight of 2092.08 g/mol. Its IUPAC name is lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate
PubChem CID158299399
Molecular FormulaC101H119LiN16O33
Molecular Weight2092.08 g/mol
Exact Mass2090.83
IUPAC Namelithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate
SMILESC.CCCCNCCCC.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCOC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)O)n1.Cc1cc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1C(=O)N1Cc2ccccc2C[C@H]1CO.Cc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1ccc([N+](=O)[O-])cc1C(=O)O.O.OC[C@@H]1Cc2ccccc2CN1.[Li+].[OH-]
InChIInChI=1S/C24H24N4O6.C22H20N4O6.C14H13N3O6.C10H13NO.C8H7NO4.C8H19N.C7H6N2O4.C7H10O4.CH4.Li.2H2O/c1-3-34-24(31)21-10-15(2)27(25-21)22-9-8-18(28(32)33)12-20(22)23(30)26-13-17-7-5-4-6-16(17)11-19(26)14-29;1-13-8-19(22(29)30)23-25(13)20-7-6-16(26(31)32)10-18(20)21(28)24-11-15-5-3-2-4-14(15)9-17(24)12-27;1-3-23-14(20)11-6-8(2)16(15-11)12-5-4-9(17(21)22)7-10(12)13(18)19;12-7-10-5-8-3-1-2-4-9(8)6-11-10;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-3-5-7-9-8-6-4-2;8-6-2-1-4(9(12)13)3-5(6)7(10)11;1-3-11-7(10)6(9)4-5(2)8;;;;/h4-10,12,19,29H,3,11,13-14H2,1-2H3;2-8,10,17,27H,9,11-12H2,1H3,(H,29,30);4-7H,3H2,1-2H3,(H,18,19);1-4,10-12H,5-7H2;2-4H,1H3,(H,10,11);9H,3-8H2,1-2H3;1-3H,8H2,(H,10,11);3-4H2,1-2H3;1H4;;2*1H2/q;;;;;;;;;+1;;/p-1/t19-;17-;;10-;;;;;;;;/m00.0......../s1
InChIKeyJALVEJCZFOUFCT-YGFNTOHUSA-M
XLogP9.22
TPSA744.29 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002092.08
LogP ≤ 59.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate?
The IUPAC name of lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate (CID 158299399) is lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate.
What is the SMILES notation for lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate?
The canonical SMILES for lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate is C.CCCCNCCCC.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCOC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)O)n1.Cc1cc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1C(=O)N1Cc2ccccc2C[C@H]1CO.Cc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1ccc([N+](=O)[O-])cc1C(=O)O.O.OC[C@@H]1Cc2ccccc2CN1.[Li+].[OH-].
What is the InChIKey of lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate?
The InChIKey is JALVEJCZFOUFCT-YGFNTOHUSA-M. The full InChI is InChI=1S/C24H24N4O6.C22H20N4O6.C14H13N3O6.C10H13NO.C8H7NO4.C8H19N.C7H6N2O4.C7H10O4.CH4.Li.2H2O/c1-3-34-24(31)21-10-15(2)27(25-21)22-9-8-18(28(32)33)12-20(22)23(30)26-13-17-7-5-4-6-16(17)11-19(26)14-29;1-13-8-19(22(29)30)23-25(13)20-7-6-16(26(31)32)10-18(20)21(28)24-11-15-5-3-2-4-14(15)9-17(24)12-27;1-3-23-14(20)11-6-8(2)16(15-11)12-5-4-9(17(21)22)7-10(12)13(18)19;12-7-10-5-8-3-1-2-4-9(8)6-11-10;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-3-5-7-9-8-6-4-2;8-6-2-1-4(9(12)13)3-5(6)7(10)11;1-3-11-7(10)6(9)4-5(2)8;;;;/h4-10,12,19,29H,3,11,13-14H2,1-2H3;2-8,10,17,27H,9,11-12H2,1H3,(H,29,30);4-7H,3H2,1-2H3,(H,18,19);1-4,10-12H,5-7H2;2-4H,1H3,(H,10,11);9H,3-8H2,1-2H3;1-3H,8H2,(H,10,11);3-4H2,1-2H3;1H4;;2*1H2/q;;;;;;;;;+1;;/p-1/t19-;17-;;10-;;;;;;;;/m00.0......../s1.
What are the key properties of lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate?
lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate has a molecular weight of 2092.08 g/mol, XLogP of 9.22, 31 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-amino-5-nitrobenzoic acid;N-butylbutan-1-amine;2-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)-5-nitrobenzoic acid;ethyl 2,4-dioxopentanoate;ethyl 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylate;1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-nitrophenyl]-5-methylpyrazole-3-carboxylic acid;methane;2-methyl-5-nitrobenzoic acid;[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol;hydroxide;hydrate is sourced from PubChem (CID 158299399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).