magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide

C52H84BrMgN3O7 — CID 158727238

IUPACmagnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2)CC1.OC1(Cc2ccccc2)CCNCC1.[Br-].[CH2-]c1ccccc1.[Mg+2]
InChIInChI=1S/C17H25NO3.C12H17NO.C10H17NO3.C7H7.3C2H6.BrH.Mg/c1-16(2,3)21-15(19)18-11-9-17(20,10-12-18)13-14-7-5-4-6-8-14;14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-5-3-2-4-6-7;3*1-2;;/h4-8,20H,9-13H2,1-3H3;1-5,13-14H,6-10H2;4-7H2,1-3H3;2-6H,1H2;3*1-2H3;1H;/q;;;-1;;;;;+2/p-1
InChIKeyLJRKDZDCKLYFQR-UHFFFAOYSA-M
MW967.47 g/mol
LogP7.49
Rot. Bonds4

About magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide

magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide (PubChem CID 158727238) has the molecular formula C52H84BrMgN3O7 and a molecular weight of 967.47 g/mol. Its IUPAC name is magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide.

Molecular Properties

Compound Namemagnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide
PubChem CID158727238
Molecular FormulaC52H84BrMgN3O7
Molecular Weight967.47 g/mol
Exact Mass965.53
IUPAC Namemagnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2)CC1.OC1(Cc2ccccc2)CCNCC1.[Br-].[CH2-]c1ccccc1.[Mg+2]
InChIInChI=1S/C17H25NO3.C12H17NO.C10H17NO3.C7H7.3C2H6.BrH.Mg/c1-16(2,3)21-15(19)18-11-9-17(20,10-12-18)13-14-7-5-4-6-8-14;14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-5-3-2-4-6-7;3*1-2;;/h4-8,20H,9-13H2,1-3H3;1-5,13-14H,6-10H2;4-7H2,1-3H3;2-6H,1H2;3*1-2H3;1H;/q;;;-1;;;;;+2/p-1
InChIKeyLJRKDZDCKLYFQR-UHFFFAOYSA-M
XLogP7.49
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.47
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide
CID 158023069
1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride
CID 162247368
1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 67653210
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate
CID 171480544
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748

Frequently Asked Questions

What is the IUPAC name of magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide?
The IUPAC name of magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide (CID 158727238) is magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide.
What is the SMILES notation for magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide?
The canonical SMILES for magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide is CC.CC.CC.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2)CC1.OC1(Cc2ccccc2)CCNCC1.[Br-].[CH2-]c1ccccc1.[Mg+2].
What is the InChIKey of magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide?
The InChIKey is LJRKDZDCKLYFQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25NO3.C12H17NO.C10H17NO3.C7H7.3C2H6.BrH.Mg/c1-16(2,3)21-15(19)18-11-9-17(20,10-12-18)13-14-7-5-4-6-8-14;14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-5-3-2-4-6-7;3*1-2;;/h4-8,20H,9-13H2,1-3H3;1-5,13-14H,6-10H2;4-7H2,1-3H3;2-6H,1H2;3*1-2H3;1H;/q;;;-1;;;;;+2/p-1.
What are the key properties of magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide?
magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide has a molecular weight of 967.47 g/mol, XLogP of 7.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide is sourced from PubChem (CID 158727238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).