lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride

C18H23BrClLiMgO — CID 162120486

IUPAClithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride
SMILESCOc1cc[c-]cc1C1(C)C2CC3CC(C2)CC1C3.[Br-].[Cl-].[Li+].[Mg+2]
InChIInChI=1S/C18H23O.BrH.ClH.Li.Mg/c1-18(16-5-3-4-6-17(16)19-2)14-8-12-7-13(10-14)11-15(18)9-12;;;;/h4-6,12-15H,7-11H2,1-2H3;2*1H;;/q-1;;;+1;+2/p-2
InChIKeyJBOBBXANHOJTIZ-UHFFFAOYSA-L
MW401.98 g/mol
LogP-5.16
Rot. Bonds2

About lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride

lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride (PubChem CID 162120486) has the molecular formula C18H23BrClLiMgO and a molecular weight of 401.98 g/mol. Its IUPAC name is lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride.

Molecular Properties

Compound Namelithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride
PubChem CID162120486
Molecular FormulaC18H23BrClLiMgO
Molecular Weight401.98 g/mol
Exact Mass400.06
IUPAC Namelithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride
SMILESCOc1cc[c-]cc1C1(C)C2CC3CC(C2)CC1C3.[Br-].[Cl-].[Li+].[Mg+2]
InChIInChI=1S/C18H23O.BrH.ClH.Li.Mg/c1-18(16-5-3-4-6-17(16)19-2)14-8-12-7-13(10-14)11-15(18)9-12;;;;/h4-6,12-15H,7-11H2,1-2H3;2*1H;;/q-1;;;+1;+2/p-2
InChIKeyJBOBBXANHOJTIZ-UHFFFAOYSA-L
XLogP-5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 5-5.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

magnesium;7-(2-methyl-2-adamantyl)-5H-1,3-benzodioxol-5-ide;bromide
CID 59318512
[3-methoxy-4-(2-methyl-2-adamantyl)phenyl]-phenylmethanol
CID 59318540
magnesium;4-[[2-(1-adamantyl)benzene-4-id-1-yl]oxymethyl]-2,2-dimethyl-1,3-dioxolane;bromide
CID 10741996
2-(4-ethenyl-2-methoxyphenoxy)-2-methyladamantane
CID 169322067
chlorozinc(1+);1,2-dimethoxybenzene-5-ide
CID 10444187
2-(2-aminophenyl)adamantane-2-carbonitrile
CID 4658712
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
zinc;1-methoxy-2-phenylmethoxybenzene-5-ide;bromide
CID 87388924
2-methyl-2-(4-nitrophenoxy)adamantane
CID 12510268
2-(2-methoxy-2-adamantyl)phenol
CID 44623365
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
CID 170686528
1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
CID 19068276

Frequently Asked Questions

What is the IUPAC name of lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride?
The IUPAC name of lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride (CID 162120486) is lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride.
What is the SMILES notation for lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride?
The canonical SMILES for lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride is COc1cc[c-]cc1C1(C)C2CC3CC(C2)CC1C3.[Br-].[Cl-].[Li+].[Mg+2].
What is the InChIKey of lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride?
The InChIKey is JBOBBXANHOJTIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23O.BrH.ClH.Li.Mg/c1-18(16-5-3-4-6-17(16)19-2)14-8-12-7-13(10-14)11-15(18)9-12;;;;/h4-6,12-15H,7-11H2,1-2H3;2*1H;;/q-1;;;+1;+2/p-2.
What are the key properties of lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride?
lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride has a molecular weight of 401.98 g/mol, XLogP of -5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;magnesium;2-(2-methoxybenzene-5-id-1-yl)-2-methyladamantane;bromide;chloride is sourced from PubChem (CID 162120486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).