magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide

C31H64BrMgN3O9 — CID 157166723

About magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide

magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide (PubChem CID 157166723) has the molecular formula C31H64BrMgN3O9 and a molecular weight of 727.07 g/mol. Its IUPAC name is magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide.

Molecular Properties

• Compound Name: magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide
• PubChem CID: 157166723
• Molecular Formula: C31H64BrMgN3O9
• Molecular Weight: 727.07 g/mol
• Exact Mass: 725.37
• IUPAC Name: magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide
• SMILES: C.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1(O)CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)OC(C)(C)C.CO.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C11H21NO3.C10H17NO3.C7H15NO2.CH4O.CH4.CH3.BrH.Mg/c1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7(2,3)10-6(9)8(4)5;1-2;;;;/h14H,5-8H2,1-4H3;4-7H2,1-3H3;1-5H3;2H,1H3;1H4;1H3;1H;/q;;;;;-1;;+2/p-1
• InChIKey: KEGSPTSZDKGGCS-UHFFFAOYSA-M
• XLogP: 2.16
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.07
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide?

The IUPAC name of magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide (CID 157166723) is magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide.

What is the SMILES notation for magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide?

The canonical SMILES for magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide is C.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1(O)CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)OC(C)(C)C.CO.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide?

The InChIKey is KEGSPTSZDKGGCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO3.C10H17NO3.C7H15NO2.CH4O.CH4.CH3.BrH.Mg/c1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7(2,3)10-6(9)8(4)5;1-2;;;;/h14H,5-8H2,1-4H3;4-7H2,1-3H3;1-5H3;2H,1H3;1H4;1H3;1H;/q;;;;;-1;;+2/p-1.

What are the key properties of magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide?

magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide has a molecular weight of 727.07 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;tert-butyl N,N-dimethylcarbamate;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;carbanide;methane;methanol;bromide is sourced from PubChem (CID 157166723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).