acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)

C29H28N4O6Pd — CID 15973834

IUPACacetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)
SMILESCC#N.COC(=O)[C@H](Cc1ccccc1)/N=C(\[O-])c1cccc(/C([O-])=N/[C@@H](Cc2ccccc2)C(=O)OC)n1.[Pd+2]
InChIInChI=1S/C27H27N3O6.C2H3N.Pd/c1-35-26(33)22(16-18-10-5-3-6-11-18)29-24(31)20-14-9-15-21(28-20)25(32)30-23(27(34)36-2)17-19-12-7-4-8-13-19;1-2-3;/h3-15,22-23H,16-17H2,1-2H3,(H,29,31)(H,30,32);1H3;/q;;+2/p-2/t22-,23-;;/m0../s1
InChIKeyDBJBZMQPZNMWJB-YPSJUKSRSA-L
MW634.99 g/mol
LogP1.39
Rot. Bonds10

About acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)

acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+) (PubChem CID 15973834) has the molecular formula C29H28N4O6Pd and a molecular weight of 634.99 g/mol. Its IUPAC name is acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+).

Molecular Properties

Compound Nameacetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)
PubChem CID15973834
Molecular FormulaC29H28N4O6Pd
Molecular Weight634.99 g/mol
Exact Mass634.10
IUPAC Nameacetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)
SMILESCC#N.COC(=O)[C@H](Cc1ccccc1)/N=C(\[O-])c1cccc(/C([O-])=N/[C@@H](Cc2ccccc2)C(=O)OC)n1.[Pd+2]
InChIInChI=1S/C27H27N3O6.C2H3N.Pd/c1-35-26(33)22(16-18-10-5-3-6-11-18)29-24(31)20-14-9-15-21(28-20)25(32)30-23(27(34)36-2)17-19-12-7-4-8-13-19;1-2-3;/h3-15,22-23H,16-17H2,1-2H3,(H,29,31)(H,30,32);1H3;/q;;+2/p-2/t22-,23-;;/m0../s1
InChIKeyDBJBZMQPZNMWJB-YPSJUKSRSA-L
XLogP1.39
TPSA160.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.99
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)?
The IUPAC name of acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+) (CID 15973834) is acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+).
What is the SMILES notation for acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)?
The canonical SMILES for acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+) is CC#N.COC(=O)[C@H](Cc1ccccc1)/N=C(\[O-])c1cccc(/C([O-])=N/[C@@H](Cc2ccccc2)C(=O)OC)n1.[Pd+2].
What is the InChIKey of acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)?
The InChIKey is DBJBZMQPZNMWJB-YPSJUKSRSA-L. The full InChI is InChI=1S/C27H27N3O6.C2H3N.Pd/c1-35-26(33)22(16-18-10-5-3-6-11-18)29-24(31)20-14-9-15-21(28-20)25(32)30-23(27(34)36-2)17-19-12-7-4-8-13-19;1-2-3;/h3-15,22-23H,16-17H2,1-2H3,(H,29,31)(H,30,32);1H3;/q;;+2/p-2/t22-,23-;;/m0../s1.
What are the key properties of acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)?
acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+) has a molecular weight of 634.99 g/mol, XLogP of 1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+) is sourced from PubChem (CID 15973834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).