2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine

C91H108F9N24O34+3 — CID 161288612

About 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine

2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine (PubChem CID 161288612) has the molecular formula C91H108F9N24O34+3 and a molecular weight of 2252.98 g/mol. Its IUPAC name is 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine.

Molecular Properties

• Compound Name: 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine
• PubChem CID: 161288612
• Molecular Formula: C91H108F9N24O34+3
• Molecular Weight: 2252.98 g/mol
• Exact Mass: 2251.73
• IUPAC Name: 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine
• SMILES: COOC#CF.COOC#CF.COOC#CF.C[n+]1ccn(C(=O)CN(CCN2CC(=O)OC(=O)C2)CCN2CC(=O)OC(=O)C2)c1.FF.FF.FF.O=C(O)CN(CCN(CCN(CCOO)CCOO)CC(=O)NCc1cccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccn3)n2)n1)CC(=O)O.O=C(O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.O=C(n1cc[nH+]c1)n1cc[nH+]c1.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/C36H42N8O11.C18H24N5O7.C14H19N3O8.2C7H6N4O.3C3H3FO2.3F2/c45-34(23-42(13-12-41(16-18-54-52)17-19-55-53)14-15-43(24-35(46)47)25-36(48)49)38-22-28-4-3-6-31(39-28)33-21-27(26-7-9-29(10-8-26)44(50)51)20-32(40-33)30-5-1-2-11-37-30;1-19-2-7-23(13-19)14(24)8-20(3-5-21-9-15(25)29-16(26)10-21)4-6-22-11-17(27)30-18(28)12-22;18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17;2*12-7(10-3-1-8-5-10)11-4-2-9-6-11;3*1-5-6-3-2-4;3*1-2/h1-11,20-21,52-53H,12-19,22-25H2,(H,38,45)(H,46,47)(H,48,49);2,7,13H,3-6,8-12H2,1H3;1-9H2,(H,18,19);2*1-6H;3*1H3;;;/q;+1;;;;;;;;;/p+2
• InChIKey: VGAZGHAUVZOKDI-UHFFFAOYSA-P
• XLogP: 0.53
• TPSA: 673.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 43
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.98
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine?

The IUPAC name of 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine (CID 161288612) is 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine.

What is the SMILES notation for 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine?

The canonical SMILES for 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine is COOC#CF.COOC#CF.COOC#CF.C[n+]1ccn(C(=O)CN(CCN2CC(=O)OC(=O)C2)CCN2CC(=O)OC(=O)C2)c1.FF.FF.FF.O=C(O)CN(CCN(CCN(CCOO)CCOO)CC(=O)NCc1cccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccn3)n2)n1)CC(=O)O.O=C(O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.O=C(n1cc[nH+]c1)n1cc[nH+]c1.O=C(n1ccnc1)n1ccnc1.

What is the InChIKey of 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine?

The InChIKey is VGAZGHAUVZOKDI-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H42N8O11.C18H24N5O7.C14H19N3O8.2C7H6N4O.3C3H3FO2.3F2/c45-34(23-42(13-12-41(16-18-54-52)17-19-55-53)14-15-43(24-35(46)47)25-36(48)49)38-22-28-4-3-6-31(39-28)33-21-27(26-7-9-29(10-8-26)44(50)51)20-32(40-33)30-5-1-2-11-37-30;1-19-2-7-23(13-19)14(24)8-20(3-5-21-9-15(25)29-16(26)10-21)4-6-22-11-17(27)30-18(28)12-22;18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17;2*12-7(10-3-1-8-5-10)11-4-2-9-6-11;3*1-5-6-3-2-4;3*1-2/h1-11,20-21,52-53H,12-19,22-25H2,(H,38,45)(H,46,47)(H,48,49);2,7,13H,3-6,8-12H2,1H3;1-9H2,(H,18,19);2*1-6H;3*1H3;;;/q;+1;;;;;;;;;/p+2.

What are the key properties of 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine?

2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine has a molecular weight of 2252.98 g/mol, XLogP of 0.53, 43 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine is sourced from PubChem (CID 161288612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).