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

C90H110BrClCs2LiN31O24 — CID 158244584

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

dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride (PubChem CID 158244584) has the molecular formula C90H110BrClCs2LiN31O24 and a molecular weight of 2398.17 g/mol. Its IUPAC name is dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride
• PubChem CID: 158244584
• Molecular Formula: C90H110BrClCs2LiN31O24
• Molecular Weight: 2398.17 g/mol
• Exact Mass: 2395.55
• IUPAC Name: dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride
• SMILES: CC1(CCBr)OCCO1.COC(=O)c1ncn(CCC(C)=O)n1.COC(=O)c1ncn(CCC2(C)OCCO2)n1.COC(=O)c1ncn(CCc2ccc3c(n2)NCCC3)n1.COC(=O)c1ncn(CCc2ccc3cccnc3n2)n1.COC(=O)c1ncn(Cc2cc3cccnc3nc2C)n1.COC(=O)c1ncn[nH]1.Cl.Nc1ncccc1C=O.O=C(O)c1ncn(CCc2ccc3c(n2)NCCC3)n1.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-]
• InChI: InChI=1S/C14H13N5O2.C14H17N5O2.C14H13N5O2.C13H15N5O2.C10H15N3O4.C8H11N3O3.C6H11BrO2.C6H6N2O.C4H5N3O2.CH2O3.ClH.2Cs.Li.H2O.H/c1-9-11(6-10-4-3-5-15-12(10)17-9)7-19-8-16-13(18-19)14(20)21-2;2*1-21-14(20)13-16-9-19(18-13)8-6-11-5-4-10-3-2-7-15-12(10)17-11;19-13(20)12-15-8-18(17-12)7-5-10-4-3-9-2-1-6-14-11(9)16-10;1-10(16-5-6-17-10)3-4-13-7-11-8(12-13)9(14)15-2;1-6(12)3-4-11-5-9-7(10-11)8(13)14-2;1-6(2-3-7)8-4-5-9-6;7-6-5(4-9)2-1-3-8-6;1-9-4(8)3-5-2-6-7-3;2-1-4-3;;;;;;/h3-6,8H,7H2,1-2H3;4-5,9H,2-3,6-8H2,1H3,(H,15,17);2-5,7,9H,6,8H2,1H3;3-4,8H,1-2,5-7H2,(H,14,16)(H,19,20);7H,3-6H2,1-2H3;5H,3-4H2,1-2H3;2-5H2,1H3;1-4H,(H2,7,8);2H,1H3,(H,5,6,7);1,3H;1H;;;;1H2;/q;;;;;;;;;;;3*+1;;-1/p-2
• InChIKey: MDDFOGXQOLMQBM-UHFFFAOYSA-L
• XLogP: -3.68
• TPSA: 711.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 53
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2398.17
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	53

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

The IUPAC name of dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride (CID 158244584) is dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride.

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

The canonical SMILES for dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride is CC1(CCBr)OCCO1.COC(=O)c1ncn(CCC(C)=O)n1.COC(=O)c1ncn(CCC2(C)OCCO2)n1.COC(=O)c1ncn(CCc2ccc3c(n2)NCCC3)n1.COC(=O)c1ncn(CCc2ccc3cccnc3n2)n1.COC(=O)c1ncn(Cc2cc3cccnc3nc2C)n1.COC(=O)c1ncn[nH]1.Cl.Nc1ncccc1C=O.O=C(O)c1ncn(CCc2ccc3c(n2)NCCC3)n1.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-].

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

The InChIKey is MDDFOGXQOLMQBM-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H13N5O2.C14H17N5O2.C14H13N5O2.C13H15N5O2.C10H15N3O4.C8H11N3O3.C6H11BrO2.C6H6N2O.C4H5N3O2.CH2O3.ClH.2Cs.Li.H2O.H/c1-9-11(6-10-4-3-5-15-12(10)17-9)7-19-8-16-13(18-19)14(20)21-2;2*1-21-14(20)13-16-9-19(18-13)8-6-11-5-4-10-3-2-7-15-12(10)17-11;19-13(20)12-15-8-18(17-12)7-5-10-4-3-9-2-1-6-14-11(9)16-10;1-10(16-5-6-17-10)3-4-13-7-11-8(12-13)9(14)15-2;1-6(12)3-4-11-5-9-7(10-11)8(13)14-2;1-6(2-3-7)8-4-5-9-6;7-6-5(4-9)2-1-3-8-6;1-9-4(8)3-5-2-6-7-3;2-1-4-3;;;;;;/h3-6,8H,7H2,1-2H3;4-5,9H,2-3,6-8H2,1H3,(H,15,17);2-5,7,9H,6,8H2,1H3;3-4,8H,1-2,5-7H2,(H,14,16)(H,19,20);7H,3-6H2,1-2H3;5H,3-4H2,1-2H3;2-5H2,1H3;1-4H,(H2,7,8);2H,1H3,(H,5,6,7);1,3H;1H;;;;1H2;/q;;;;;;;;;;;3*+1;;-1/p-2.

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

dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride has a molecular weight of 2398.17 g/mol, XLogP of -3.68, 28 rotatable bonds, 5 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride is sourced from PubChem (CID 158244584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).