dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride

C56H104BrClCs2N14O25S2 — CID 167566103

About dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride

dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride (PubChem CID 167566103) has the molecular formula C56H104BrClCs2N14O25S2 and a molecular weight of 1818.82 g/mol. Its IUPAC name is dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride
• PubChem CID: 167566103
• Molecular Formula: C56H104BrClCs2N14O25S2
• Molecular Weight: 1818.82 g/mol
• Exact Mass: 1816.37
• IUPAC Name: dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCCBr.CCOC(=O)C(=O)OCC.CN1CCN(CCN)C(=O)C1=O.CN1CCN(CCNC(=O)CSCC(=O)O)C(=O)C1=O.CN1CCN(CCNC(=O)OC(C)(C)C)C(=O)C1=O.CN1CCNC(=O)C1=O.CNCCN.Cl.O=C1CSCC(=O)O1.O=CO[O-].[Cs+].[Cs+].[H-].[H][H].[H][H]
• InChI: InChI=1S/C12H21N3O4.C11H17N3O5S.C7H14BrNO2.C7H13N3O2.C6H10O4.C5H8N2O2.C4H4O3S.C3H10N2.CH2O3.ClH.2Cs.2H2.H/c1-12(2,3)19-11(18)13-5-6-15-8-7-14(4)9(16)10(15)17;1-13-4-5-14(11(19)10(13)18)3-2-12-8(15)6-20-7-9(16)17;1-7(2,3)11-6(10)9-5-4-8;1-9-4-5-10(3-2-8)7(12)6(9)11;1-3-9-5(7)6(8)10-4-2;1-7-3-2-6-4(8)5(7)9;5-3-1-8-2-4(6)7-3;1-5-3-2-4;2-1-4-3;;;;;;/h5-8H2,1-4H3,(H,13,18);2-7H2,1H3,(H,12,15)(H,16,17);4-5H2,1-3H3,(H,9,10);2-5,8H2,1H3;3-4H2,1-2H3;2-3H2,1H3,(H,6,8);1-2H2;5H,2-4H2,1H3;1,3H;1H;;;2*1H;/q;;;;;;;;;;2*+1;;;-1/p-1
• InChIKey: ATFOPWUGXVWINH-UHFFFAOYSA-M
• XLogP: -10.69
• TPSA: 523.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.82
LogP ≤ 5	-10.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride?

The IUPAC name of dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride (CID 167566103) is dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride.

What is the SMILES notation for dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride?

The canonical SMILES for dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride is CC(C)(C)OC(=O)NCCBr.CCOC(=O)C(=O)OCC.CN1CCN(CCN)C(=O)C1=O.CN1CCN(CCNC(=O)CSCC(=O)O)C(=O)C1=O.CN1CCN(CCNC(=O)OC(C)(C)C)C(=O)C1=O.CN1CCNC(=O)C1=O.CNCCN.Cl.O=C1CSCC(=O)O1.O=CO[O-].[Cs+].[Cs+].[H-].[H][H].[H][H].

What is the InChIKey of dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride?

The InChIKey is ATFOPWUGXVWINH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N3O4.C11H17N3O5S.C7H14BrNO2.C7H13N3O2.C6H10O4.C5H8N2O2.C4H4O3S.C3H10N2.CH2O3.ClH.2Cs.2H2.H/c1-12(2,3)19-11(18)13-5-6-15-8-7-14(4)9(16)10(15)17;1-13-4-5-14(11(19)10(13)18)3-2-12-8(15)6-20-7-9(16)17;1-7(2,3)11-6(10)9-5-4-8;1-9-4-5-10(3-2-8)7(12)6(9)11;1-3-9-5(7)6(8)10-4-2;1-7-3-2-6-4(8)5(7)9;5-3-1-8-2-4(6)7-3;1-5-3-2-4;2-1-4-3;;;;;;/h5-8H2,1-4H3,(H,13,18);2-7H2,1H3,(H,12,15)(H,16,17);4-5H2,1-3H3,(H,9,10);2-5,8H2,1H3;3-4H2,1-2H3;2-3H2,1H3,(H,6,8);1-2H2;5H,2-4H2,1H3;1,3H;1H;;;2*1H;/q;;;;;;;;;;2*+1;;;-1/p-1.

What are the key properties of dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride?

dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride has a molecular weight of 1818.82 g/mol, XLogP of -10.69, 19 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride is sourced from PubChem (CID 167566103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).