magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate)

C32H40MgN2O10 — CID 134693648

IUPACmagnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate)
SMILESC=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)OCC(O)CN(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/p-2
InChIKeyZJVXDDVRDPFPBP-UHFFFAOYSA-L
MW636.98 g/mol
LogP-0.32
Rot. Bonds16

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

magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate) (PubChem CID 134693648) has the molecular formula C32H40MgN2O10 and a molecular weight of 636.98 g/mol. Its IUPAC name is magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate).

Molecular Properties

Compound Namemagnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate)
PubChem CID134693648
Molecular FormulaC32H40MgN2O10
Molecular Weight636.98 g/mol
Exact Mass636.25
IUPAC Namemagnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate)
SMILESC=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)OCC(O)CN(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/p-2
InChIKeyZJVXDDVRDPFPBP-UHFFFAOYSA-L
XLogP-0.32
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.98
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate)?
The IUPAC name of magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate) (CID 134693648) is magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate).
What is the SMILES notation for magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate)?
The canonical SMILES for magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate) is C=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.[Mg+2].
What is the InChIKey of magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate)?
The InChIKey is ZJVXDDVRDPFPBP-UHFFFAOYSA-L. 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/p-2.
What are the key properties of magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate)?
magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate) has a molecular weight of 636.98 g/mol, XLogP of -0.32, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate) is sourced from PubChem (CID 134693648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).