acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium

C16H24NO4PdS- — CID 135032555

IUPACacetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
SMILESCC(=O)O.[CH2-]C1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.[Pd]
InChIInChI=1S/C14H20NO2S.C2H4O2.Pd/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2;1-2(3)4;/h5-8,12H,2,9-10H2,1,3-4H3;1H3,(H,3,4);/q-1;;
InChIKeySSCGPIQAKCUXOO-UHFFFAOYSA-N
MW432.86 g/mol
LogP2.71
Rot. Bonds2

About acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium

acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium (PubChem CID 135032555) has the molecular formula C16H24NO4PdS- and a molecular weight of 432.86 g/mol. Its IUPAC name is acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium.

Molecular Properties

Compound Nameacetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
PubChem CID135032555
Molecular FormulaC16H24NO4PdS-
Molecular Weight432.86 g/mol
Exact Mass432.05
IUPAC Nameacetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
SMILESCC(=O)O.[CH2-]C1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.[Pd]
InChIInChI=1S/C14H20NO2S.C2H4O2.Pd/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2;1-2(3)4;/h5-8,12H,2,9-10H2,1,3-4H3;1H3,(H,3,4);/q-1;;
InChIKeySSCGPIQAKCUXOO-UHFFFAOYSA-N
XLogP2.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate
CID 135032556
N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 59079719
gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
CID 135008281
2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
CID 59079718

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium?
The IUPAC name of acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium (CID 135032555) is acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium.
What is the SMILES notation for acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium?
The canonical SMILES for acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium is CC(=O)O.[CH2-]C1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.[Pd].
What is the InChIKey of acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium?
The InChIKey is SSCGPIQAKCUXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO2S.C2H4O2.Pd/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2;1-2(3)4;/h5-8,12H,2,9-10H2,1,3-4H3;1H3,(H,3,4);/q-1;;.
What are the key properties of acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium?
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium has a molecular weight of 432.86 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium is sourced from PubChem (CID 135032555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).