dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride

C37H56Cl2Mg2N2O6S2 — CID 167669274

IUPACdimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride
SMILESCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C1(O)Cc2ccccc2C1.S.S.[CH2-]c1ccccc1[CH2-].[Cl-].[Cl-].[Mg+2].[Mg+2]
InChIInChI=1S/C18H25NO3.C11H19NO3.C8H8.2ClH.2Mg.2H2S/c1-17(2,3)22-16(20)19-10-6-9-15(19)18(21)11-13-7-4-5-8-14(13)12-18;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-7-5-3-4-6-8(7)2;;;;;;/h4-5,7-8,15,21H,6,9-12H2,1-3H3;9H,5-7H2,1-4H3;3-6H,1-2H2;2*1H;;;2*1H2/q;;-2;;;2*+2;;/p-2/t15-;9-;;;;;;;/m00......./s1
InChIKeyUIWTXCJVCHBYCV-HLZISBFUSA-L
MW808.51 g/mol
LogP0.41
Rot. Bonds2

About dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride

dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride (PubChem CID 167669274) has the molecular formula C37H56Cl2Mg2N2O6S2 and a molecular weight of 808.51 g/mol. Its IUPAC name is dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride.

Molecular Properties

Compound Namedimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride
PubChem CID167669274
Molecular FormulaC37H56Cl2Mg2N2O6S2
Molecular Weight808.51 g/mol
Exact Mass806.27
IUPAC Namedimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride
SMILESCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C1(O)Cc2ccccc2C1.S.S.[CH2-]c1ccccc1[CH2-].[Cl-].[Cl-].[Mg+2].[Mg+2]
InChIInChI=1S/C18H25NO3.C11H19NO3.C8H8.2ClH.2Mg.2H2S/c1-17(2,3)22-16(20)19-10-6-9-15(19)18(21)11-13-7-4-5-8-14(13)12-18;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-7-5-3-4-6-8(7)2;;;;;;/h4-5,7-8,15,21H,6,9-12H2,1-3H3;9H,5-7H2,1-4H3;3-6H,1-2H2;2*1H;;;2*1H2/q;;-2;;;2*+2;;/p-2/t15-;9-;;;;;;;/m00......./s1
InChIKeyUIWTXCJVCHBYCV-HLZISBFUSA-L
XLogP0.41
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.51
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride with MolForge

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane
CID 167653148
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 163716658
tert-butyl (2S)-2-(4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 140885141
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
CID 167618557
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
1-O-tert-butyl 2-O-[(1S,2R)-2-phenylcyclohexyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101061293

Frequently Asked Questions

What is the IUPAC name of dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride?
The IUPAC name of dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride (CID 167669274) is dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride.
What is the SMILES notation for dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride?
The canonical SMILES for dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride is CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C1(O)Cc2ccccc2C1.S.S.[CH2-]c1ccccc1[CH2-].[Cl-].[Cl-].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride?
The InChIKey is UIWTXCJVCHBYCV-HLZISBFUSA-L. The full InChI is InChI=1S/C18H25NO3.C11H19NO3.C8H8.2ClH.2Mg.2H2S/c1-17(2,3)22-16(20)19-10-6-9-15(19)18(21)11-13-7-4-5-8-14(13)12-18;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-7-5-3-4-6-8(7)2;;;;;;/h4-5,7-8,15,21H,6,9-12H2,1-3H3;9H,5-7H2,1-4H3;3-6H,1-2H2;2*1H;;;2*1H2/q;;-2;;;2*+2;;/p-2/t15-;9-;;;;;;;/m00......./s1.
What are the key properties of dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride?
dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride has a molecular weight of 808.51 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride is sourced from PubChem (CID 167669274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).