magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride

C28H38Cl2MgN2O3 — CID 173439196

IUPACmagnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride
SMILESCC(=O)OCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.[H-].[H-].[Mg+2]
InChIInChI=1S/C28H36Cl2N2O3.Mg.2H/c1-21(33)35-20-27(34)31-16-4-2-3-5-17-32-18-14-24(15-19-32)28(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23;;;/h6-13,24,28H,2-5,14-20H2,1H3,(H,31,34);;;/q;+2;2*-1
InChIKeyTZNOYZPIBBWOHH-UHFFFAOYSA-N
MW545.83 g/mol
LogP5.92
Rot. Bonds12

About magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride

magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride (PubChem CID 173439196) has the molecular formula C28H38Cl2MgN2O3 and a molecular weight of 545.83 g/mol. Its IUPAC name is magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride.

Molecular Properties

Compound Namemagnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride
PubChem CID173439196
Molecular FormulaC28H38Cl2MgN2O3
Molecular Weight545.83 g/mol
Exact Mass544.21
IUPAC Namemagnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride
SMILESCC(=O)OCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.[H-].[H-].[Mg+2]
InChIInChI=1S/C28H36Cl2N2O3.Mg.2H/c1-21(33)35-20-27(34)31-16-4-2-3-5-17-32-18-14-24(15-19-32)28(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23;;;/h6-13,24,28H,2-5,14-20H2,1H3,(H,31,34);;;/q;+2;2*-1
InChIKeyTZNOYZPIBBWOHH-UHFFFAOYSA-N
XLogP5.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.83
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride?
The IUPAC name of magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride (CID 173439196) is magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride.
What is the SMILES notation for magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride?
The canonical SMILES for magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride is CC(=O)OCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride?
The InChIKey is TZNOYZPIBBWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O3.Mg.2H/c1-21(33)35-20-27(34)31-16-4-2-3-5-17-32-18-14-24(15-19-32)28(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23;;;/h6-13,24,28H,2-5,14-20H2,1H3,(H,31,34);;;/q;+2;2*-1.
What are the key properties of magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride?
magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride has a molecular weight of 545.83 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethyl] acetate;hydride is sourced from PubChem (CID 173439196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).