magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)

C16H28MgN2O8S2 — CID 122612533

IUPACmagnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
SMILESC=C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].C=C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C8H15NO4S.Mg/c2*1-6(2)7(10)9-8(3,4)5-14(11,12)13;/h2*1,5H2,2-4H3,(H,9,10)(H,11,12,13);/q;;+2/p-2
InChIKeyFCTSUPSCOYDYSS-UHFFFAOYSA-L
MW464.85 g/mol
LogP-0.38
Rot. Bonds8

About magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)

magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate) (PubChem CID 122612533) has the molecular formula C16H28MgN2O8S2 and a molecular weight of 464.85 g/mol. Its IUPAC name is magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate).

Molecular Properties

Compound Namemagnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
PubChem CID122612533
Molecular FormulaC16H28MgN2O8S2
Molecular Weight464.85 g/mol
Exact Mass464.11
IUPAC Namemagnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
SMILESC=C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].C=C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C8H15NO4S.Mg/c2*1-6(2)7(10)9-8(3,4)5-14(11,12)13;/h2*1,5H2,2-4H3,(H,9,10)(H,11,12,13);/q;;+2/p-2
InChIKeyFCTSUPSCOYDYSS-UHFFFAOYSA-L
XLogP-0.38
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate
CID 140659924
methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 123265095
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid
CID 161399655
2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 161083484
potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 138705740
2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid
CID 54202940
sodium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140205

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)?
The IUPAC name of magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate) (CID 122612533) is magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate).
What is the SMILES notation for magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)?
The canonical SMILES for magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate) is C=C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].C=C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)?
The InChIKey is FCTSUPSCOYDYSS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H15NO4S.Mg/c2*1-6(2)7(10)9-8(3,4)5-14(11,12)13;/h2*1,5H2,2-4H3,(H,9,10)(H,11,12,13);/q;;+2/p-2.
What are the key properties of magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)?
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate) has a molecular weight of 464.85 g/mol, XLogP of -0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate) is sourced from PubChem (CID 122612533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).