magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide

C24H33BrMgN2O2 — CID 158554768

IUPACmagnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide
SMILESCC1(O)CCN(Cc2ccccc2)C1.O=C1CCN(Cc2ccccc2)C1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C12H17NO.C11H13NO.CH3.BrH.Mg/c1-12(14)7-8-13(10-12)9-11-5-3-2-4-6-11;13-11-6-7-12(9-11)8-10-4-2-1-3-5-10;;;/h2-6,14H,7-10H2,1H3;1-5H,6-9H2;1H3;1H;/q;;-1;;+2/p-1
InChIKeyCAMSEWZHBZLTAF-UHFFFAOYSA-M
MW485.75 g/mol
LogP0.18
Rot. Bonds4

About magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide

magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide (PubChem CID 158554768) has the molecular formula C24H33BrMgN2O2 and a molecular weight of 485.75 g/mol. Its IUPAC name is magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide.

Molecular Properties

Compound Namemagnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide
PubChem CID158554768
Molecular FormulaC24H33BrMgN2O2
Molecular Weight485.75 g/mol
Exact Mass484.16
IUPAC Namemagnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide
SMILESCC1(O)CCN(Cc2ccccc2)C1.O=C1CCN(Cc2ccccc2)C1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C12H17NO.C11H13NO.CH3.BrH.Mg/c1-12(14)7-8-13(10-12)9-11-5-3-2-4-6-11;13-11-6-7-12(9-11)8-10-4-2-1-3-5-10;;;/h2-6,14H,7-10H2,1H3;1-5H,6-9H2;1H3;1H;/q;;-1;;+2/p-1
InChIKeyCAMSEWZHBZLTAF-UHFFFAOYSA-M
XLogP0.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.75
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide?
The IUPAC name of magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide (CID 158554768) is magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide.
What is the SMILES notation for magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide?
The canonical SMILES for magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide is CC1(O)CCN(Cc2ccccc2)C1.O=C1CCN(Cc2ccccc2)C1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide?
The InChIKey is CAMSEWZHBZLTAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO.C11H13NO.CH3.BrH.Mg/c1-12(14)7-8-13(10-12)9-11-5-3-2-4-6-11;13-11-6-7-12(9-11)8-10-4-2-1-3-5-10;;;/h2-6,14H,7-10H2,1H3;1-5H,6-9H2;1H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide?
magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide has a molecular weight of 485.75 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide is sourced from PubChem (CID 158554768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).