azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide

C93H87Br2Cl10F12MgN13O37S4 — CID 167661608

IUPACazanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide
SMILESCO.COc1c2n(cc(C(=O)NCc3c(F)cc(F)c(O)c3F)c1=O)C[C@H]1O[C@@H]3CC[C@@H](C3)N1C2=O.COc1c2n(cc(C(=O)NCc3c(F)cc(F)c(OS(=O)(=O)OCC(Cl)(Cl)Cl)c3F)c1=O)C[C@H]1O[C@@H]3CC[C@@H](C3)N1C2=O.O=C(NCc1c(F)cc(F)c(OS(=O)(=O)OCC(Cl)(Cl)Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.O=C(NCc1c(F)cc(F)c(OS(=O)(=O)[O-])c1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.O=S(=O)(Cl)OCC(Cl)(Cl)Cl.[Br-].[Br-].[Mg+2].[NH4+]
InChIInChI=1S/C24H21Cl3F3N3O9S.C23H19Cl3F3N3O9S.C22H20F3N3O6.C21H18F3N3O9S.C2H2Cl4O3S.CH4O.2BrH.Mg.H3N/c1-39-21-18-23(36)33-10-2-3-11(4-10)41-16(33)8-32(18)7-13(19(21)34)22(35)31-6-12-14(28)5-15(29)20(17(12)30)42-43(37,38)40-9-24(25,26)27;24-23(25,26)8-39-42(37,38)41-20-14(28)4-13(27)11(16(20)29)5-30-21(35)12-6-31-7-15-32(9-1-2-10(3-9)40-15)22(36)17(31)19(34)18(12)33;1-33-20-17-22(32)28-9-2-3-10(4-9)34-15(28)8-27(17)7-12(18(20)29)21(31)26-6-11-13(23)5-14(24)19(30)16(11)25;22-12-4-13(23)19(36-37(32,33)34)15(24)10(12)5-25-20(30)11-6-26-7-14-27(8-1-2-9(3-8)35-14)21(31)16(26)18(29)17(11)28;3-2(4,5)1-9-10(6,7)8;1-2;;;;/h5,7,10-11,16H,2-4,6,8-9H2,1H3,(H,31,35);4,6,9-10,15,34H,1-3,5,7-8H2,(H,30,35);5,7,9-10,15,30H,2-4,6,8H2,1H3,(H,26,31);4,6,8-9,14,29H,1-3,5,7H2,(H,25,30)(H,32,33,34);1H2;2H,1H3;2*1H;;1H3/q;;;;;;;;+2;/p-2/t10-,11+,16+;2*9-,10+,15+;8-,9+,14+;;;;;;/m0000....../s1
InChIKeyBDERDTBZGJMFDW-GWYBADROSA-L
MW2873.66 g/mol
LogP3.18
Rot. Bonds26

About azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide

azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide (PubChem CID 167661608) has the molecular formula C93H87Br2Cl10F12MgN13O37S4 and a molecular weight of 2873.66 g/mol. Its IUPAC name is azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide.

Molecular Properties

Compound Nameazanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide
PubChem CID167661608
Molecular FormulaC93H87Br2Cl10F12MgN13O37S4
Molecular Weight2873.66 g/mol
Exact Mass2864.91
IUPAC Nameazanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide
SMILESCO.COc1c2n(cc(C(=O)NCc3c(F)cc(F)c(O)c3F)c1=O)C[C@H]1O[C@@H]3CC[C@@H](C3)N1C2=O.COc1c2n(cc(C(=O)NCc3c(F)cc(F)c(OS(=O)(=O)OCC(Cl)(Cl)Cl)c3F)c1=O)C[C@H]1O[C@@H]3CC[C@@H](C3)N1C2=O.O=C(NCc1c(F)cc(F)c(OS(=O)(=O)OCC(Cl)(Cl)Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.O=C(NCc1c(F)cc(F)c(OS(=O)(=O)[O-])c1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.O=S(=O)(Cl)OCC(Cl)(Cl)Cl.[Br-].[Br-].[Mg+2].[NH4+]
InChIInChI=1S/C24H21Cl3F3N3O9S.C23H19Cl3F3N3O9S.C22H20F3N3O6.C21H18F3N3O9S.C2H2Cl4O3S.CH4O.2BrH.Mg.H3N/c1-39-21-18-23(36)33-10-2-3-11(4-10)41-16(33)8-32(18)7-13(19(21)34)22(35)31-6-12-14(28)5-15(29)20(17(12)30)42-43(37,38)40-9-24(25,26)27;24-23(25,26)8-39-42(37,38)41-20-14(28)4-13(27)11(16(20)29)5-30-21(35)12-6-31-7-15-32(9-1-2-10(3-9)40-15)22(36)17(31)19(34)18(12)33;1-33-20-17-22(32)28-9-2-3-10(4-9)34-15(28)8-27(17)7-12(18(20)29)21(31)26-6-11-13(23)5-14(24)19(30)16(11)25;22-12-4-13(23)19(36-37(32,33)34)15(24)10(12)5-25-20(30)11-6-26-7-14-27(8-1-2-9(3-8)35-14)21(31)16(26)18(29)17(11)28;3-2(4,5)1-9-10(6,7)8;1-2;;;;/h5,7,10-11,16H,2-4,6,8-9H2,1H3,(H,31,35);4,6,9-10,15,34H,1-3,5,7-8H2,(H,30,35);5,7,9-10,15,30H,2-4,6,8H2,1H3,(H,26,31);4,6,8-9,14,29H,1-3,5,7H2,(H,25,30)(H,32,33,34);1H2;2H,1H3;2*1H;;1H3/q;;;;;;;;+2;/p-2/t10-,11+,16+;2*9-,10+,15+;8-,9+,14+;;;;;;/m0000....../s1
InChIKeyBDERDTBZGJMFDW-GWYBADROSA-L
XLogP3.18
TPSA673.44 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds26
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002873.66
LogP ≤ 53.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide?
The IUPAC name of azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide (CID 167661608) is azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide.
What is the SMILES notation for azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide?
The canonical SMILES for azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide is CO.COc1c2n(cc(C(=O)NCc3c(F)cc(F)c(O)c3F)c1=O)C[C@H]1O[C@@H]3CC[C@@H](C3)N1C2=O.COc1c2n(cc(C(=O)NCc3c(F)cc(F)c(OS(=O)(=O)OCC(Cl)(Cl)Cl)c3F)c1=O)C[C@H]1O[C@@H]3CC[C@@H](C3)N1C2=O.O=C(NCc1c(F)cc(F)c(OS(=O)(=O)OCC(Cl)(Cl)Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.O=C(NCc1c(F)cc(F)c(OS(=O)(=O)[O-])c1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.O=S(=O)(Cl)OCC(Cl)(Cl)Cl.[Br-].[Br-].[Mg+2].[NH4+].
What is the InChIKey of azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide?
The InChIKey is BDERDTBZGJMFDW-GWYBADROSA-L. The full InChI is InChI=1S/C24H21Cl3F3N3O9S.C23H19Cl3F3N3O9S.C22H20F3N3O6.C21H18F3N3O9S.C2H2Cl4O3S.CH4O.2BrH.Mg.H3N/c1-39-21-18-23(36)33-10-2-3-11(4-10)41-16(33)8-32(18)7-13(19(21)34)22(35)31-6-12-14(28)5-15(29)20(17(12)30)42-43(37,38)40-9-24(25,26)27;24-23(25,26)8-39-42(37,38)41-20-14(28)4-13(27)11(16(20)29)5-30-21(35)12-6-31-7-15-32(9-1-2-10(3-9)40-15)22(36)17(31)19(34)18(12)33;1-33-20-17-22(32)28-9-2-3-10(4-9)34-15(28)8-27(17)7-12(18(20)29)21(31)26-6-11-13(23)5-14(24)19(30)16(11)25;22-12-4-13(23)19(36-37(32,33)34)15(24)10(12)5-25-20(30)11-6-26-7-14-27(8-1-2-9(3-8)35-14)21(31)16(26)18(29)17(11)28;3-2(4,5)1-9-10(6,7)8;1-2;;;;/h5,7,10-11,16H,2-4,6,8-9H2,1H3,(H,31,35);4,6,9-10,15,34H,1-3,5,7-8H2,(H,30,35);5,7,9-10,15,30H,2-4,6,8H2,1H3,(H,26,31);4,6,8-9,14,29H,1-3,5,7H2,(H,25,30)(H,32,33,34);1H2;2H,1H3;2*1H;;1H3/q;;;;;;;;+2;/p-2/t10-,11+,16+;2*9-,10+,15+;8-,9+,14+;;;;;;/m0000....../s1.
What are the key properties of azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide?
azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide has a molecular weight of 2873.66 g/mol, XLogP of 3.18, 26 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide is sourced from PubChem (CID 167661608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).