magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide

C26H46BrMgN2O11P3S2 — CID 157087386

IUPACmagnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
SMILESCCOP(=O)(O)CC.CCOP(C)(=O)CC.CCOP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C10H14NO4PS.C6H5NO2S.C5H13O2P.C4H11O3P.CH3.BrH.Mg/c1-3-15-16(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;1-4-7-8(3,6)5-2;1-3-7-8(5,6)4-2;;;/h4-7H,3,8H2,1-2H3;1-4,10H;4-5H2,1-3H3;3-4H2,1-2H3,(H,5,6);1H3;1H;/q;;;;-1;;+2/p-1
InChIKeyOAJYUHRLYLHPTI-UHFFFAOYSA-M
MW823.92 g/mol
LogP5.72
Rot. Bonds13

About magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide

magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide (PubChem CID 157087386) has the molecular formula C26H46BrMgN2O11P3S2 and a molecular weight of 823.92 g/mol. Its IUPAC name is magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
PubChem CID157087386
Molecular FormulaC26H46BrMgN2O11P3S2
Molecular Weight823.92 g/mol
Exact Mass822.08
IUPAC Namemagnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
SMILESCCOP(=O)(O)CC.CCOP(C)(=O)CC.CCOP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C10H14NO4PS.C6H5NO2S.C5H13O2P.C4H11O3P.CH3.BrH.Mg/c1-3-15-16(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;1-4-7-8(3,6)5-2;1-3-7-8(5,6)4-2;;;/h4-7H,3,8H2,1-2H3;1-4,10H;4-5H2,1-3H3;3-4H2,1-2H3,(H,5,6);1H3;1H;/q;;;;-1;;+2/p-1
InChIKeyOAJYUHRLYLHPTI-UHFFFAOYSA-M
XLogP5.72
TPSA185.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.92
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 159973391
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid
CID 156816975
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid
CID 102409072
1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
CID 102133820
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
1-butylsulfanyl-4-nitrobenzene
CID 12617397

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide?
The IUPAC name of magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide (CID 157087386) is magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide.
What is the SMILES notation for magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide?
The canonical SMILES for magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide is CCOP(=O)(O)CC.CCOP(C)(=O)CC.CCOP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide?
The InChIKey is OAJYUHRLYLHPTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14NO4PS.C6H5NO2S.C5H13O2P.C4H11O3P.CH3.BrH.Mg/c1-3-15-16(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;1-4-7-8(3,6)5-2;1-3-7-8(5,6)4-2;;;/h4-7H,3,8H2,1-2H3;1-4,10H;4-5H2,1-3H3;3-4H2,1-2H3,(H,5,6);1H3;1H;/q;;;;-1;;+2/p-1.
What are the key properties of magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide?
magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide has a molecular weight of 823.92 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide is sourced from PubChem (CID 157087386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).