sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride

C87H97Br2ClN15NaO22 — CID 158971719

IUPACsodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride
SMILESBrCc1ccccc1.C.CO.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc([N+](=O)[O-])c1.COC(=O)c1cccc2[nH]cnc12.COC(=O)c1cccc2c1ncn2Cc1ccccc1.COC(OC)OC.Cl.NC1CCC(=O)NC1=O.O=C(O)c1cccc2c1ncn2Cc1ccccc1.O=C1CCC(NC(=O)c2cccc3c2ncn3Br)C(=O)N1.[Na+].[OH-]
InChIInChI=1S/C16H14N2O2.C15H12N2O2.C13H11BrN4O3.C9H8N2O2.C8H10N2O2.C8H7NO4.C7H7Br.C5H8N2O2.C4H10O3.CH4O.CH4.ClH.Na.H2O/c1-20-16(19)13-8-5-9-14-15(13)17-11-18(14)10-12-6-3-2-4-7-12;18-15(19)12-7-4-8-13-14(12)16-10-17(13)9-11-5-2-1-3-6-11;14-18-6-15-11-7(2-1-3-9(11)18)12(20)16-8-4-5-10(19)17-13(8)21;1-13-9(12)6-3-2-4-7-8(6)11-5-10-7;1-12-8(11)5-3-2-4-6(9)7(5)10;1-13-8(10)6-3-2-4-7(5-6)9(11)12;8-6-7-4-2-1-3-5-7;6-3-1-2-4(8)7-5(3)9;1-5-4(6-2)7-3;1-2;;;;/h2-9,11H,10H2,1H3;1-8,10H,9H2,(H,18,19);1-3,6,8H,4-5H2,(H,16,20)(H,17,19,21);2-5H,1H3,(H,10,11);2-4H,9-10H2,1H3;2-5H,1H3;1-5H,6H2;3H,1-2,6H2,(H,7,8,9);4H,1-3H3;2H,1H3;1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyHIWSCOVCZKEBJM-UHFFFAOYSA-M
MW1923.07 g/mol
LogP8.79
Rot. Bonds16

About sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride

sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride (PubChem CID 158971719) has the molecular formula C87H97Br2ClN15NaO22 and a molecular weight of 1923.07 g/mol. Its IUPAC name is sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride
PubChem CID158971719
Molecular FormulaC87H97Br2ClN15NaO22
Molecular Weight1923.07 g/mol
Exact Mass1919.49
IUPAC Namesodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride
SMILESBrCc1ccccc1.C.CO.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc([N+](=O)[O-])c1.COC(=O)c1cccc2[nH]cnc12.COC(=O)c1cccc2c1ncn2Cc1ccccc1.COC(OC)OC.Cl.NC1CCC(=O)NC1=O.O=C(O)c1cccc2c1ncn2Cc1ccccc1.O=C1CCC(NC(=O)c2cccc3c2ncn3Br)C(=O)N1.[Na+].[OH-]
InChIInChI=1S/C16H14N2O2.C15H12N2O2.C13H11BrN4O3.C9H8N2O2.C8H10N2O2.C8H7NO4.C7H7Br.C5H8N2O2.C4H10O3.CH4O.CH4.ClH.Na.H2O/c1-20-16(19)13-8-5-9-14-15(13)17-11-18(14)10-12-6-3-2-4-7-12;18-15(19)12-7-4-8-13-14(12)16-10-17(13)9-11-5-2-1-3-6-11;14-18-6-15-11-7(2-1-3-9(11)18)12(20)16-8-4-5-10(19)17-13(8)21;1-13-9(12)6-3-2-4-7-8(6)11-5-10-7;1-12-8(11)5-3-2-4-6(9)7(5)10;1-13-8(10)6-3-2-4-7(5-6)9(11)12;8-6-7-4-2-1-3-5-7;6-3-1-2-4(8)7-5(3)9;1-5-4(6-2)7-3;1-2;;;;/h2-9,11H,10H2,1H3;1-8,10H,9H2,(H,18,19);1-3,6,8H,4-5H2,(H,16,20)(H,17,19,21);2-5H,1H3,(H,10,11);2-4H,9-10H2,1H3;2-5H,1H3;1-5H,6H2;3H,1-2,6H2,(H,7,8,9);4H,1-3H3;2H,1H3;1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyHIWSCOVCZKEBJM-UHFFFAOYSA-M
XLogP8.79
TPSA545.20 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001923.07
LogP ≤ 58.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride with MolForge

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Related Compounds

sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate
CID 158670394
sodium;dichlorotin;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate
CID 160415602
2-amino-3-nitrobenzoic acid;1H-benzimidazole-4-carboxylic acid;4-(bromomethyl)-1-methylbenzimidazole;2,3-diaminobenzoic acid;(1-methylbenzimidazol-4-yl)methanol;methyl 1-methylbenzimidazole-4-carboxylate;hydrobromide
CID 161606834
sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate
CID 162136740

Frequently Asked Questions

What is the IUPAC name of sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride?
The IUPAC name of sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride (CID 158971719) is sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride.
What is the SMILES notation for sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride?
The canonical SMILES for sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride is BrCc1ccccc1.C.CO.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc([N+](=O)[O-])c1.COC(=O)c1cccc2[nH]cnc12.COC(=O)c1cccc2c1ncn2Cc1ccccc1.COC(OC)OC.Cl.NC1CCC(=O)NC1=O.O=C(O)c1cccc2c1ncn2Cc1ccccc1.O=C1CCC(NC(=O)c2cccc3c2ncn3Br)C(=O)N1.[Na+].[OH-].
What is the InChIKey of sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride?
The InChIKey is HIWSCOVCZKEBJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2O2.C15H12N2O2.C13H11BrN4O3.C9H8N2O2.C8H10N2O2.C8H7NO4.C7H7Br.C5H8N2O2.C4H10O3.CH4O.CH4.ClH.Na.H2O/c1-20-16(19)13-8-5-9-14-15(13)17-11-18(14)10-12-6-3-2-4-7-12;18-15(19)12-7-4-8-13-14(12)16-10-17(13)9-11-5-2-1-3-6-11;14-18-6-15-11-7(2-1-3-9(11)18)12(20)16-8-4-5-10(19)17-13(8)21;1-13-9(12)6-3-2-4-7-8(6)11-5-10-7;1-12-8(11)5-3-2-4-6(9)7(5)10;1-13-8(10)6-3-2-4-7(5-6)9(11)12;8-6-7-4-2-1-3-5-7;6-3-1-2-4(8)7-5(3)9;1-5-4(6-2)7-3;1-2;;;;/h2-9,11H,10H2,1H3;1-8,10H,9H2,(H,18,19);1-3,6,8H,4-5H2,(H,16,20)(H,17,19,21);2-5H,1H3,(H,10,11);2-4H,9-10H2,1H3;2-5H,1H3;1-5H,6H2;3H,1-2,6H2,(H,7,8,9);4H,1-3H3;2H,1H3;1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1.
What are the key properties of sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride?
sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride has a molecular weight of 1923.07 g/mol, XLogP of 8.79, 16 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-aminopiperidine-2,6-dione;1-benzylbenzimidazole-4-carboxylic acid;1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide;bromomethylbenzene;methane;methanol;methyl 1H-benzimidazole-4-carboxylate;methyl 1-benzylbenzimidazole-4-carboxylate;methyl 2,3-diaminobenzoate;methyl 3-nitrobenzoate;trimethoxymethane;hydroxide;hydrochloride is sourced from PubChem (CID 158971719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).