magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide

C84H92BrCl11F8I3MgN21O12 — CID 157221724

About magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide

magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide (PubChem CID 157221724) has the molecular formula C84H92BrCl11F8I3MgN21O12 and a molecular weight of 2614.68 g/mol. Its IUPAC name is magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide.

Molecular Properties

• Compound Name: magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide
• PubChem CID: 157221724
• Molecular Formula: C84H92BrCl11F8I3MgN21O12
• Molecular Weight: 2614.68 g/mol
• Exact Mass: 2606.98
• IUPAC Name: magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide
• SMILES: C1CCOC1.CC(C)(O)c1cc(Cl)c(F)cc1N.CC(C)(O)c1cc(Cl)c(F)cc1Nc1ncnc(Cl)n1.CN1C[C@H]2CCN[C@H]2C1.COC(=O)c1cc(Cl)c(F)cc1N.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(Cl)cc2C(C)(C)O)n1.ClCCl.Clc1ncnc(Cl)n1.ICI.Nc1cc(F)c(Cl)cc1I.Nc1ccc(Cl)c(F)c1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C19H17ClF2N6O4.C12H11Cl2FN4O.C9H11ClFNO.C8H7ClFNO2.C7H7FN2O3.C7H14N2.C6H4ClFIN.C6H5ClFN.C4H8O.C3HCl2N3.CH2Cl2.CH2I2.CH3.BrH.Mg/c1-19(2,29)9-4-10(20)11(21)5-13(9)25-17-23-8-24-18(27-17)26-14-7-15(28(30)31)12(22)6-16(14)32-3;1-12(2,20)6-3-7(13)8(15)4-9(6)18-11-17-5-16-10(14)19-11;1-9(2,13)5-3-6(10)7(11)4-8(5)12;1-13-8(12)4-2-5(9)6(10)3-7(4)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-9-4-6-2-3-8-7(6)5-9;7-3-1-5(9)6(10)2-4(3)8;7-5-2-1-4(9)3-6(5)8;1-2-4-5-3-1;4-2-6-1-7-3(5)8-2;2*2-1-3;;;/h4-8,29H,1-3H3,(H2,23,24,25,26,27);3-5,20H,1-2H3,(H,16,17,18,19);3-4,13H,12H2,1-2H3;2-3H,11H2,1H3;2-3H,9H2,1H3;6-8H,2-5H2,1H3;1-2H,10H2;1-3H,9H2;1-4H2;1H;2*1H2;1H3;1H;/q;;;;;;;;;;;;-1;;+2/p-1/t;;;;;6-,7+;;;;;;;;;/m.....1........./s1
• InChIKey: ROYWYPYUTKCJQM-FIRXEEACSA-M
• XLogP: 20.11
• TPSA: 498.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2614.68
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide?

The IUPAC name of magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide (CID 157221724) is magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide.

What is the SMILES notation for magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide?

The canonical SMILES for magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide is C1CCOC1.CC(C)(O)c1cc(Cl)c(F)cc1N.CC(C)(O)c1cc(Cl)c(F)cc1Nc1ncnc(Cl)n1.CN1C[C@H]2CCN[C@H]2C1.COC(=O)c1cc(Cl)c(F)cc1N.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(Cl)cc2C(C)(C)O)n1.ClCCl.Clc1ncnc(Cl)n1.ICI.Nc1cc(F)c(Cl)cc1I.Nc1ccc(Cl)c(F)c1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide?

The InChIKey is ROYWYPYUTKCJQM-FIRXEEACSA-M. The full InChI is InChI=1S/C19H17ClF2N6O4.C12H11Cl2FN4O.C9H11ClFNO.C8H7ClFNO2.C7H7FN2O3.C7H14N2.C6H4ClFIN.C6H5ClFN.C4H8O.C3HCl2N3.CH2Cl2.CH2I2.CH3.BrH.Mg/c1-19(2,29)9-4-10(20)11(21)5-13(9)25-17-23-8-24-18(27-17)26-14-7-15(28(30)31)12(22)6-16(14)32-3;1-12(2,20)6-3-7(13)8(15)4-9(6)18-11-17-5-16-10(14)19-11;1-9(2,13)5-3-6(10)7(11)4-8(5)12;1-13-8(12)4-2-5(9)6(10)3-7(4)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-9-4-6-2-3-8-7(6)5-9;7-3-1-5(9)6(10)2-4(3)8;7-5-2-1-4(9)3-6(5)8;1-2-4-5-3-1;4-2-6-1-7-3(5)8-2;2*2-1-3;;;/h4-8,29H,1-3H3,(H2,23,24,25,26,27);3-5,20H,1-2H3,(H,16,17,18,19);3-4,13H,12H2,1-2H3;2-3H,11H2,1H3;2-3H,9H2,1H3;6-8H,2-5H2,1H3;1-2H,10H2;1-3H,9H2;1-4H2;1H;2*1H2;1H3;1H;/q;;;;;;;;;;;;-1;;+2/p-1/t;;;;;6-,7+;;;;;;;;;/m.....1........./s1.

What are the key properties of magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide?

magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide has a molecular weight of 2614.68 g/mol, XLogP of 20.11, 14 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-5-chloro-4-fluorophenyl)propan-2-ol;carbanide;2-[5-chloro-2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-fluorophenyl]propan-2-ol;4-chloro-3-fluoroaniline;2-[5-chloro-4-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-chloro-5-fluoro-2-iodoaniline;dichloromethane;2,4-dichloro-1,3,5-triazine;diiodomethane;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-5-chloro-4-fluorobenzoate;oxolane;bromide is sourced from PubChem (CID 157221724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).