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

C56H70Cl4MgN4O8 — CID 88769876

IUPACmagnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate)
SMILESO=C([O-])COCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.O=C([O-])COCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.[Mg+2]
InChIInChI=1S/2C28H36Cl2N2O4.Mg/c2*29-24-9-5-21(6-10-24)28(22-7-11-25(30)12-8-22)23-13-17-32(18-14-23)16-4-2-1-3-15-31-26(33)19-36-20-27(34)35;/h2*5-12,23,28H,1-4,13-20H2,(H,31,33)(H,34,35);/q;;+2/p-2
InChIKeyHYCQJUIOWBCZHI-UHFFFAOYSA-L
MW1093.31 g/mol
LogP8.18
Rot. Bonds28

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

magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate) (PubChem CID 88769876) has the molecular formula C56H70Cl4MgN4O8 and a molecular weight of 1093.31 g/mol. Its IUPAC name is magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate).

Molecular Properties

Compound Namemagnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate)
PubChem CID88769876
Molecular FormulaC56H70Cl4MgN4O8
Molecular Weight1093.31 g/mol
Exact Mass1090.38
IUPAC Namemagnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate)
SMILESO=C([O-])COCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.O=C([O-])COCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.[Mg+2]
InChIInChI=1S/2C28H36Cl2N2O4.Mg/c2*29-24-9-5-21(6-10-24)28(22-7-11-25(30)12-8-22)23-13-17-32(18-14-23)16-4-2-1-3-15-31-26(33)19-36-20-27(34)35;/h2*5-12,23,28H,1-4,13-20H2,(H,31,33)(H,34,35);/q;;+2/p-2
InChIKeyHYCQJUIOWBCZHI-UHFFFAOYSA-L
XLogP8.18
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.31
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate)?
The IUPAC name of magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate) (CID 88769876) is magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate).
What is the SMILES notation for magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate)?
The canonical SMILES for magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate) is O=C([O-])COCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.O=C([O-])COCC(=O)NCCCCCCN1CCC(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.[Mg+2].
What is the InChIKey of magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate)?
The InChIKey is HYCQJUIOWBCZHI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H36Cl2N2O4.Mg/c2*29-24-9-5-21(6-10-24)28(22-7-11-25(30)12-8-22)23-13-17-32(18-14-23)16-4-2-1-3-15-31-26(33)19-36-20-27(34)35;/h2*5-12,23,28H,1-4,13-20H2,(H,31,33)(H,34,35);/q;;+2/p-2.
What are the key properties of magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate)?
magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate) has a molecular weight of 1093.31 g/mol, XLogP of 8.18, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-[2-[6-[4-[bis(4-chlorophenyl)methyl]piperidin-1-yl]hexylamino]-2-oxoethoxy]acetate) is sourced from PubChem (CID 88769876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).