magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide

C49H73BrF2MgO6P3S2+ — CID 159657627

IUPACmagnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide
SMILESCCOP(=O)(CC(C)C)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C.CCOP(=O)(Cc1sc2ccccc2c1C)CC(C)C.CCO[P+](=O)CC(C)C.[Br-].[CH2-]C(C)C.[Mg+2]
InChIInChI=1S/C23H27F2O2PS.C16H23O2PS.C6H14O2P.C4H9.BrH.Mg/c1-5-27-28(26,14-15(2)3)21(13-17-10-11-19(24)20(25)12-17)23-16(4)18-8-6-7-9-22(18)29-23;1-5-18-19(17,10-12(2)3)11-16-13(4)14-8-6-7-9-15(14)20-16;1-4-8-9(7)5-6(2)3;1-4(2)3;;/h6-12,15,21H,5,13-14H2,1-4H3;6-9,12H,5,10-11H2,1-4H3;6H,4-5H2,1-3H3;4H,1H2,2-3H3;1H;/q;;+1;-1;;+2/p-1
InChIKeyOVSVWTVLFLHOIJ-UHFFFAOYSA-M
MW1057.38 g/mol
LogP13.94
Rot. Bonds18

About magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide

magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide (PubChem CID 159657627) has the molecular formula C49H73BrF2MgO6P3S2+ and a molecular weight of 1057.38 g/mol. Its IUPAC name is magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide.

Molecular Properties

Compound Namemagnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide
PubChem CID159657627
Molecular FormulaC49H73BrF2MgO6P3S2+
Molecular Weight1057.38 g/mol
Exact Mass1055.31
IUPAC Namemagnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide
SMILESCCOP(=O)(CC(C)C)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C.CCOP(=O)(Cc1sc2ccccc2c1C)CC(C)C.CCO[P+](=O)CC(C)C.[Br-].[CH2-]C(C)C.[Mg+2]
InChIInChI=1S/C23H27F2O2PS.C16H23O2PS.C6H14O2P.C4H9.BrH.Mg/c1-5-27-28(26,14-15(2)3)21(13-17-10-11-19(24)20(25)12-17)23-16(4)18-8-6-7-9-22(18)29-23;1-5-18-19(17,10-12(2)3)11-16-13(4)14-8-6-7-9-15(14)20-16;1-4-8-9(7)5-6(2)3;1-4(2)3;;/h6-12,15,21H,5,13-14H2,1-4H3;6-9,12H,5,10-11H2,1-4H3;6H,4-5H2,1-3H3;4H,1H2,2-3H3;1H;/q;;+1;-1;;+2/p-1
InChIKeyOVSVWTVLFLHOIJ-UHFFFAOYSA-M
XLogP13.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.38
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide?
The IUPAC name of magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide (CID 159657627) is magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide.
What is the SMILES notation for magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide?
The canonical SMILES for magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide is CCOP(=O)(CC(C)C)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C.CCOP(=O)(Cc1sc2ccccc2c1C)CC(C)C.CCO[P+](=O)CC(C)C.[Br-].[CH2-]C(C)C.[Mg+2].
What is the InChIKey of magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide?
The InChIKey is OVSVWTVLFLHOIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27F2O2PS.C16H23O2PS.C6H14O2P.C4H9.BrH.Mg/c1-5-27-28(26,14-15(2)3)21(13-17-10-11-19(24)20(25)12-17)23-16(4)18-8-6-7-9-22(18)29-23;1-5-18-19(17,10-12(2)3)11-16-13(4)14-8-6-7-9-15(14)20-16;1-4-8-9(7)5-6(2)3;1-4(2)3;;/h6-12,15,21H,5,13-14H2,1-4H3;6-9,12H,5,10-11H2,1-4H3;6H,4-5H2,1-3H3;4H,1H2,2-3H3;1H;/q;;+1;-1;;+2/p-1.
What are the key properties of magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide?
magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide has a molecular weight of 1057.38 g/mol, XLogP of 13.94, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide is sourced from PubChem (CID 159657627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).