magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide

C43H51BrMgN2O11S — CID 172964671

IUPACmagnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide
SMILESCC(C)OC(=O)C(C(C)C)N(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O.O=C=O.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C20H25NO2.C15H21NO5S.C6H5.2CO2.BrH.Mg/c1-15(2)19(20(22)23-16(3)4)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18;1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;1-2-4-6-5-3-1;2*2-1-3;;/h5-16,19H,1-4H3;6-11H,1-5H3;1-5H;;;1H;/q;;-1;;;;+2/p-1/b;16-14-;;;;;
InChIKeyZVHUDNUSJKTDBS-PLYWMNHFSA-M
MW908.16 g/mol
LogP4.41
Rot. Bonds12

About magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide

magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide (PubChem CID 172964671) has the molecular formula C43H51BrMgN2O11S and a molecular weight of 908.16 g/mol. Its IUPAC name is magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide.

Molecular Properties

Compound Namemagnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide
PubChem CID172964671
Molecular FormulaC43H51BrMgN2O11S
Molecular Weight908.16 g/mol
Exact Mass906.22
IUPAC Namemagnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide
SMILESCC(C)OC(=O)C(C(C)C)N(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O.O=C=O.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C20H25NO2.C15H21NO5S.C6H5.2CO2.BrH.Mg/c1-15(2)19(20(22)23-16(3)4)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18;1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;1-2-4-6-5-3-1;2*2-1-3;;/h5-16,19H,1-4H3;6-11H,1-5H3;1-5H;;;1H;/q;;-1;;;;+2/p-1/b;16-14-;;;;;
InChIKeyZVHUDNUSJKTDBS-PLYWMNHFSA-M
XLogP4.41
TPSA179.85 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.16
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172944991
bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172955926
propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
CID 174116849
carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate
CID 158303860
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate
CID 162192039
magnesium;benzene;4-methylbenzenesulfonic acid
CID 173232116
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
CID 87508306

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide?
The IUPAC name of magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide (CID 172964671) is magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide.
What is the SMILES notation for magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide?
The canonical SMILES for magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide is CC(C)OC(=O)C(C(C)C)N(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O.O=C=O.[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide?
The InChIKey is ZVHUDNUSJKTDBS-PLYWMNHFSA-M. The full InChI is InChI=1S/C20H25NO2.C15H21NO5S.C6H5.2CO2.BrH.Mg/c1-15(2)19(20(22)23-16(3)4)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18;1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;1-2-4-6-5-3-1;2*2-1-3;;/h5-16,19H,1-4H3;6-11H,1-5H3;1-5H;;;1H;/q;;-1;;;;+2/p-1/b;16-14-;;;;;.
What are the key properties of magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide?
magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide has a molecular weight of 908.16 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide is sourced from PubChem (CID 172964671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).