magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)

C32H42MgN2O10+2 — CID 138394558

IUPACmagnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)
SMILESC=C(C)C(=O)OCC(O)C[NH+](CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)OCC(O)C[NH+](CC(=O)[O-])c1ccc(C)cc1.[Mg+2]
InChIInChI=1S/2C16H21NO5.Mg/c2*1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h2*4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;;+2
InChIKeyZJVXDDVRDPFPBP-UHFFFAOYSA-N
MW639.00 g/mol
LogP-2.90
Rot. Bonds16

About magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)

magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate) (PubChem CID 138394558) has the molecular formula C32H42MgN2O10+2 and a molecular weight of 639.00 g/mol. Its IUPAC name is magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate).

Molecular Properties

Compound Namemagnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)
PubChem CID138394558
Molecular FormulaC32H42MgN2O10+2
Molecular Weight639.00 g/mol
Exact Mass638.27
IUPAC Namemagnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)
SMILESC=C(C)C(=O)OCC(O)C[NH+](CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)OCC(O)C[NH+](CC(=O)[O-])c1ccc(C)cc1.[Mg+2]
InChIInChI=1S/2C16H21NO5.Mg/c2*1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h2*4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;;+2
InChIKeyZJVXDDVRDPFPBP-UHFFFAOYSA-N
XLogP-2.90
TPSA182.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.00
LogP ≤ 5-2.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)?
The IUPAC name of magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate) (CID 138394558) is magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate).
What is the SMILES notation for magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)?
The canonical SMILES for magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate) is C=C(C)C(=O)OCC(O)C[NH+](CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)OCC(O)C[NH+](CC(=O)[O-])c1ccc(C)cc1.[Mg+2].
What is the InChIKey of magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)?
The InChIKey is ZJVXDDVRDPFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21NO5.Mg/c2*1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h2*4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;;+2.
What are the key properties of magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate)?
magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate) has a molecular weight of 639.00 g/mol, XLogP of -2.90, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(4-methylphenyl)azaniumyl]acetate) is sourced from PubChem (CID 138394558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).