magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)

C42H76MgN2O10 — CID 76519147

IUPACmagnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Mg+2]
InChIInChI=1S/2C21H39NO5.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-21(26)18(22)16-17-19(23)24;/h2*18H,2-17,22H2,1H3,(H,23,24);/q;;+2/p-2
InChIKeyNEEILXGRDHQODY-UHFFFAOYSA-L
MW793.38 g/mol
LogP6.41
Rot. Bonds36

About magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)

magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate) (PubChem CID 76519147) has the molecular formula C42H76MgN2O10 and a molecular weight of 793.38 g/mol. Its IUPAC name is magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate).

Molecular Properties

Compound Namemagnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
PubChem CID76519147
Molecular FormulaC42H76MgN2O10
Molecular Weight793.38 g/mol
Exact Mass792.54
IUPAC Namemagnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Mg+2]
InChIInChI=1S/2C21H39NO5.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-21(26)18(22)16-17-19(23)24;/h2*18H,2-17,22H2,1H3,(H,23,24);/q;;+2/p-2
InChIKeyNEEILXGRDHQODY-UHFFFAOYSA-L
XLogP6.41
TPSA219.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.38
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 176590264
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
CID 142746686
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213
potassium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 174756989
sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 175411211

Frequently Asked Questions

What is the IUPAC name of magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)?
The IUPAC name of magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate) (CID 76519147) is magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate).
What is the SMILES notation for magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)?
The canonical SMILES for magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate) is CCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)?
The InChIKey is NEEILXGRDHQODY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H39NO5.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-21(26)18(22)16-17-19(23)24;/h2*18H,2-17,22H2,1H3,(H,23,24);/q;;+2/p-2.
What are the key properties of magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)?
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate) has a molecular weight of 793.38 g/mol, XLogP of 6.41, 36 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate) is sourced from PubChem (CID 76519147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).