magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide

C85H125BrMgN10O28P6S5 — CID 158627018

IUPACmagnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide
SMILESC.C.CCOP(=O)(CC)OCC.CCOP(C)(=O)CC.CCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCOP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.CCOP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.CCOP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C23H26N3O5PS.C12H11N3O2.C10H14NO6PS.C10H16NO4PS.C10H14NO4PS.C6H5NO2S.C6H15O3P.C5H13O2P.2CH4.CH3.BrH.Mg/c1-4-31-32(3,28)15-33(29,30)19-11-7-17(8-12-19)13-21(27)22-23(24)25-14-20(26-22)18-9-5-16(2)6-10-18;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-17-18(2,14)8-19(15,16)10-6-4-9(5-7-10)11(12)13;1-3-15-16(2,12)8-17(13,14)10-6-4-9(11)5-7-10;1-3-15-16(2,14)8-17-10-6-4-9(5-7-10)11(12)13;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-4-7-8(3,6)5-2;;;;;/h5-12,14H,4,13,15H2,1-3H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);4-7H,3,8H2,1-2H3;4-7H,3,8,11H2,1-2H3;4-7H,3,8H2,1-2H3;1-4,10H;4-6H2,1-3H3;4-5H2,1-3H3;2*1H4;1H3;1H;/q;;;;;;;;;;-1;;+2/p-1
InChIKeyAPLUOTBXURDFFY-UHFFFAOYSA-M
MW2185.36 g/mol
LogP18.12
Rot. Bonds37

About magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide

magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide (PubChem CID 158627018) has the molecular formula C85H125BrMgN10O28P6S5 and a molecular weight of 2185.36 g/mol. Its IUPAC name is magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide.

Molecular Properties

Compound Namemagnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide
PubChem CID158627018
Molecular FormulaC85H125BrMgN10O28P6S5
Molecular Weight2185.36 g/mol
Exact Mass2182.47
IUPAC Namemagnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide
SMILESC.C.CCOP(=O)(CC)OCC.CCOP(C)(=O)CC.CCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCOP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.CCOP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.CCOP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C23H26N3O5PS.C12H11N3O2.C10H14NO6PS.C10H16NO4PS.C10H14NO4PS.C6H5NO2S.C6H15O3P.C5H13O2P.2CH4.CH3.BrH.Mg/c1-4-31-32(3,28)15-33(29,30)19-11-7-17(8-12-19)13-21(27)22-23(24)25-14-20(26-22)18-9-5-16(2)6-10-18;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-17-18(2,14)8-19(15,16)10-6-4-9(5-7-10)11(12)13;1-3-15-16(2,12)8-17(13,14)10-6-4-9(11)5-7-10;1-3-15-16(2,14)8-17-10-6-4-9(5-7-10)11(12)13;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-4-7-8(3,6)5-2;;;;;/h5-12,14H,4,13,15H2,1-3H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);4-7H,3,8H2,1-2H3;4-7H,3,8,11H2,1-2H3;4-7H,3,8H2,1-2H3;1-4,10H;4-6H2,1-3H3;4-5H2,1-3H3;2*1H4;1H3;1H;/q;;;;;;;;;;-1;;+2/p-1
InChIKeyAPLUOTBXURDFFY-UHFFFAOYSA-M
XLogP18.12
TPSA582.86 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002185.36
LogP ≤ 518.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide?
The IUPAC name of magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide (CID 158627018) is magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide.
What is the SMILES notation for magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide?
The canonical SMILES for magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide is C.C.CCOP(=O)(CC)OCC.CCOP(C)(=O)CC.CCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCOP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.CCOP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.CCOP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide?
The InChIKey is APLUOTBXURDFFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N3O5PS.C12H11N3O2.C10H14NO6PS.C10H16NO4PS.C10H14NO4PS.C6H5NO2S.C6H15O3P.C5H13O2P.2CH4.CH3.BrH.Mg/c1-4-31-32(3,28)15-33(29,30)19-11-7-17(8-12-19)13-21(27)22-23(24)25-14-20(26-22)18-9-5-16(2)6-10-18;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-17-18(2,14)8-19(15,16)10-6-4-9(5-7-10)11(12)13;1-3-15-16(2,12)8-17(13,14)10-6-4-9(11)5-7-10;1-3-15-16(2,14)8-17-10-6-4-9(5-7-10)11(12)13;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-4-7-8(3,6)5-2;;;;;/h5-12,14H,4,13,15H2,1-3H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);4-7H,3,8H2,1-2H3;4-7H,3,8,11H2,1-2H3;4-7H,3,8H2,1-2H3;1-4,10H;4-6H2,1-3H3;4-5H2,1-3H3;2*1H4;1H3;1H;/q;;;;;;;;;;-1;;+2/p-1.
What are the key properties of magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide?
magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide has a molecular weight of 2185.36 g/mol, XLogP of 18.12, 37 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide is sourced from PubChem (CID 158627018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).