dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride

C82H102BrClCs2N20O21 — CID 159509839

About dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride

dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride (PubChem CID 159509839) has the molecular formula C82H102BrClCs2N20O21 and a molecular weight of 2085.00 g/mol. Its IUPAC name is dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride
• PubChem CID: 159509839
• Molecular Formula: C82H102BrClCs2N20O21
• Molecular Weight: 2085.00 g/mol
• Exact Mass: 2082.45
• IUPAC Name: dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride
• SMILES: CC1(CCBr)OCCO1.COC(=O)c1cn(CCC(C)=O)cn1.COC(=O)c1cn(CCC2(C)OCCO2)cn1.COC(=O)c1cn(CCc2ccc3c(n2)NCCC3)cn1.COC(=O)c1cn(CCc2ccc3cccnc3n2)cn1.COC(=O)c1cnc[nH]1.Cl.Nc1ncccc1C=O.O=C(O)c1cn(CCc2ccc3c(n2)NCCC3)cn1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C15H18N4O2.C15H14N4O2.C14H16N4O2.C11H16N2O4.C9H12N2O3.C6H11BrO2.C6H6N2O.C5H6N2O2.CH2O3.ClH.2Cs.H/c2*1-21-15(20)13-9-19(10-17-13)8-6-12-5-4-11-3-2-7-16-14(11)18-12;19-14(20)12-8-18(9-16-12)7-5-11-4-3-10-2-1-6-15-13(10)17-11;1-11(16-5-6-17-11)3-4-13-7-9(12-8-13)10(14)15-2;1-7(12)3-4-11-5-8(10-6-11)9(13)14-2;1-6(2-3-7)8-4-5-9-6;7-6-5(4-9)2-1-3-8-6;1-9-5(8)4-2-6-3-7-4;2-1-4-3;;;;/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,18);2-5,7,9-10H,6,8H2,1H3;3-4,8-9H,1-2,5-7H2,(H,15,17)(H,19,20);7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3;2-5H2,1H3;1-4H,(H2,7,8);2-3H,1H3,(H,6,7);1,3H;1H;;;/q;;;;;;;;;;2*+1;-1/p-1
• InChIKey: MFLGFUBHMCJLAI-UHFFFAOYSA-M
• XLogP: 1.75
• TPSA: 521.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2085.00
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride?

The IUPAC name of dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride (CID 159509839) is dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride.

What is the SMILES notation for dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride is CC1(CCBr)OCCO1.COC(=O)c1cn(CCC(C)=O)cn1.COC(=O)c1cn(CCC2(C)OCCO2)cn1.COC(=O)c1cn(CCc2ccc3c(n2)NCCC3)cn1.COC(=O)c1cn(CCc2ccc3cccnc3n2)cn1.COC(=O)c1cnc[nH]1.Cl.Nc1ncccc1C=O.O=C(O)c1cn(CCc2ccc3c(n2)NCCC3)cn1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride?

The InChIKey is MFLGFUBHMCJLAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N4O2.C15H14N4O2.C14H16N4O2.C11H16N2O4.C9H12N2O3.C6H11BrO2.C6H6N2O.C5H6N2O2.CH2O3.ClH.2Cs.H/c2*1-21-15(20)13-9-19(10-17-13)8-6-12-5-4-11-3-2-7-16-14(11)18-12;19-14(20)12-8-18(9-16-12)7-5-11-4-3-10-2-1-6-15-13(10)17-11;1-11(16-5-6-17-11)3-4-13-7-9(12-8-13)10(14)15-2;1-7(12)3-4-11-5-8(10-6-11)9(13)14-2;1-6(2-3-7)8-4-5-9-6;7-6-5(4-9)2-1-3-8-6;1-9-5(8)4-2-6-3-7-4;2-1-4-3;;;;/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,18);2-5,7,9-10H,6,8H2,1H3;3-4,8-9H,1-2,5-7H2,(H,15,17)(H,19,20);7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3;2-5H2,1H3;1-4H,(H2,7,8);2-3H,1H3,(H,6,7);1,3H;1H;;;/q;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride?

dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride has a molecular weight of 2085.00 g/mol, XLogP of 1.75, 25 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 159509839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).