magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide

C18H21BrMgO2 — CID 59318512

IUPACmagnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide
SMILESCC1(c2c[c-]cc3c2OCO3)C2CC3CC(C2)CC1C3.[Br-].[Mg+2]
InChIInChI=1S/C18H21O2.BrH.Mg/c1-18(15-3-2-4-16-17(15)20-10-19-16)13-6-11-5-12(8-13)9-14(18)7-11;;/h3-4,11-14H,5-10H2,1H3;1H;/q-1;;+2/p-1
InChIKeyJWCGNRIXMOLXEJ-UHFFFAOYSA-M
MW373.57 g/mol
LogP0.55
Rot. Bonds1

About magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide

magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide (PubChem CID 59318512) has the molecular formula C18H21BrMgO2 and a molecular weight of 373.57 g/mol. Its IUPAC name is magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide.

Molecular Properties

Compound Namemagnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide
PubChem CID59318512
Molecular FormulaC18H21BrMgO2
Molecular Weight373.57 g/mol
Exact Mass372.06
IUPAC Namemagnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide
SMILESCC1(c2c[c-]cc3c2OCO3)C2CC3CC(C2)CC1C3.[Br-].[Mg+2]
InChIInChI=1S/C18H21O2.BrH.Mg/c1-18(15-3-2-4-16-17(15)20-10-19-16)13-6-11-5-12(8-13)9-14(18)7-11;;/h3-4,11-14H,5-10H2,1H3;1H;/q-1;;+2/p-1
InChIKeyJWCGNRIXMOLXEJ-UHFFFAOYSA-M
XLogP0.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide?
The IUPAC name of magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide (CID 59318512) is magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide.
What is the SMILES notation for magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide?
The canonical SMILES for magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide is CC1(c2c[c-]cc3c2OCO3)C2CC3CC(C2)CC1C3.[Br-].[Mg+2].
What is the InChIKey of magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide?
The InChIKey is JWCGNRIXMOLXEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21O2.BrH.Mg/c1-18(15-3-2-4-16-17(15)20-10-19-16)13-6-11-5-12(8-13)9-14(18)7-11;;/h3-4,11-14H,5-10H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide?
magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide has a molecular weight of 373.57 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide is sourced from PubChem (CID 59318512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).