potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium

C36H60BrKN6O9Pd — CID 157389553

IUPACpotassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium
SMILESBrc1ccccn1.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ccccn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)[O-].[K+].[Pd]
InChIInChI=1S/C14H21N3O2.C9H18N2O2.C5H4BrN.C4H9O.2C2H4O2.K.Pd/c1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-6-4-5-7-15-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-3-1-2-4-7-5;1-4(2,3)5;2*1-2(3)4;;/h4-7H,8-11H2,1-3H3;10H,4-7H2,1-3H3;1-4H;1-3H3;2*1H3,(H,3,4);;/q;;;-1;;;+1;
InChIKeyARQDHJOBWLCPSR-UHFFFAOYSA-N
MW946.33 g/mol
LogP2.14
Rot. Bonds1

About potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium

potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium (PubChem CID 157389553) has the molecular formula C36H60BrKN6O9Pd and a molecular weight of 946.33 g/mol. Its IUPAC name is potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium.

Molecular Properties

Compound Namepotassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium
PubChem CID157389553
Molecular FormulaC36H60BrKN6O9Pd
Molecular Weight946.33 g/mol
Exact Mass944.23
IUPAC Namepotassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium
SMILESBrc1ccccn1.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ccccn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)[O-].[K+].[Pd]
InChIInChI=1S/C14H21N3O2.C9H18N2O2.C5H4BrN.C4H9O.2C2H4O2.K.Pd/c1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-6-4-5-7-15-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-3-1-2-4-7-5;1-4(2,3)5;2*1-2(3)4;;/h4-7H,8-11H2,1-3H3;10H,4-7H2,1-3H3;1-4H;1-3H3;2*1H3,(H,3,4);;/q;;;-1;;;+1;
InChIKeyARQDHJOBWLCPSR-UHFFFAOYSA-N
XLogP2.14
TPSA197.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158804700
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158974779
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 58320493
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157071927
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate
CID 162176362

Frequently Asked Questions

What is the IUPAC name of potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium?
The IUPAC name of potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium (CID 157389553) is potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium.
What is the SMILES notation for potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium?
The canonical SMILES for potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium is Brc1ccccn1.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ccccn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)[O-].[K+].[Pd].
What is the InChIKey of potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium?
The InChIKey is ARQDHJOBWLCPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C9H18N2O2.C5H4BrN.C4H9O.2C2H4O2.K.Pd/c1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-6-4-5-7-15-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-3-1-2-4-7-5;1-4(2,3)5;2*1-2(3)4;;/h4-7H,8-11H2,1-3H3;10H,4-7H2,1-3H3;1-4H;1-3H3;2*1H3,(H,3,4);;/q;;;-1;;;+1;.
What are the key properties of potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium?
potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium has a molecular weight of 946.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium is sourced from PubChem (CID 157389553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).