magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide

C22H29BrMgO3 — CID 10741996

IUPACmagnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide
SMILESCC1(C)OCC(COc2cc[c-]cc2C23CC4CC(CC(C4)C2)C3)O1.[Br-].[Mg+2]
InChIInChI=1S/C22H29O3.BrH.Mg/c1-21(2)24-14-18(25-21)13-23-20-6-4-3-5-19(20)22-10-15-7-16(11-22)9-17(8-15)12-22;;/h4-6,15-18H,7-14H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyWJLJVBGEVZMZMY-UHFFFAOYSA-M
MW445.68 g/mol
LogP1.11
Rot. Bonds4

About magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide

magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide (PubChem CID 10741996) has the molecular formula C22H29BrMgO3 and a molecular weight of 445.68 g/mol. Its IUPAC name is magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide.

Molecular Properties

Compound Namemagnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide
PubChem CID10741996
Molecular FormulaC22H29BrMgO3
Molecular Weight445.68 g/mol
Exact Mass444.12
IUPAC Namemagnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide
SMILESCC1(C)OCC(COc2cc[c-]cc2C23CC4CC(CC(C4)C2)C3)O1.[Br-].[Mg+2]
InChIInChI=1S/C22H29O3.BrH.Mg/c1-21(2)24-14-18(25-21)13-23-20-6-4-3-5-19(20)22-10-15-7-16(11-22)9-17(8-15)12-22;;/h4-6,15-18H,7-14H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyWJLJVBGEVZMZMY-UHFFFAOYSA-M
XLogP1.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.68
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide?
The IUPAC name of magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide (CID 10741996) is magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide.
What is the SMILES notation for magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide?
The canonical SMILES for magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide is CC1(C)OCC(COc2cc[c-]cc2C23CC4CC(CC(C4)C2)C3)O1.[Br-].[Mg+2].
What is the InChIKey of magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide?
The InChIKey is WJLJVBGEVZMZMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29O3.BrH.Mg/c1-21(2)24-14-18(25-21)13-23-20-6-4-3-5-19(20)22-10-15-7-16(11-22)9-17(8-15)12-22;;/h4-6,15-18H,7-14H2,1-2H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide?
magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide has a molecular weight of 445.68 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide is sourced from PubChem (CID 10741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).