dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide

C58H78Cl6IK2N6NaO10S — CID 159530728

IUPACdipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)CC1.CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.Clc1ccc(C2CNCCN2c2ccc(Cl)cc2Cl)cc1.O=CO[O-].[H-].[I-].[K+].[K+].[Na+]
InChIInChI=1S/C28H36Cl3N3O2.C16H15Cl3N2.C13H25NO5S.CH2O3.HI.2K.Na.H/c1-28(2,3)36-27(35)33-14-11-20(12-15-33)10-13-32-16-17-34(25-9-8-23(30)18-24(25)31)26(19-32)21-4-6-22(29)7-5-21;17-12-3-1-11(2-4-12)16-10-20-7-8-21(16)15-6-5-13(18)9-14(15)19;1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;2-1-4-3;;;;;/h4-9,18,20,26H,10-17,19H2,1-3H3;1-6,9,16,20H,7-8,10H2;11H,5-10H2,1-4H3;1,3H;1H;;;;/q;;;;;3*+1;-1/p-2
InChIKeyCMLLRYCPZXONTQ-UHFFFAOYSA-L
MW1492.17 g/mol
LogP0.91
Rot. Bonds12

About dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide

dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide (PubChem CID 159530728) has the molecular formula C58H78Cl6IK2N6NaO10S and a molecular weight of 1492.17 g/mol. Its IUPAC name is dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide.

Molecular Properties

Compound Namedipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide
PubChem CID159530728
Molecular FormulaC58H78Cl6IK2N6NaO10S
Molecular Weight1492.17 g/mol
Exact Mass1488.18
IUPAC Namedipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)CC1.CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.Clc1ccc(C2CNCCN2c2ccc(Cl)cc2Cl)cc1.O=CO[O-].[H-].[I-].[K+].[K+].[Na+]
InChIInChI=1S/C28H36Cl3N3O2.C16H15Cl3N2.C13H25NO5S.CH2O3.HI.2K.Na.H/c1-28(2,3)36-27(35)33-14-11-20(12-15-33)10-13-32-16-17-34(25-9-8-23(30)18-24(25)31)26(19-32)21-4-6-22(29)7-5-21;17-12-3-1-11(2-4-12)16-10-20-7-8-21(16)15-6-5-13(18)9-14(15)19;1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;2-1-4-3;;;;;/h4-9,18,20,26H,10-17,19H2,1-3H3;1-6,9,16,20H,7-8,10H2;11H,5-10H2,1-4H3;1,3H;1H;;;;/q;;;;;3*+1;-1/p-2
InChIKeyCMLLRYCPZXONTQ-UHFFFAOYSA-L
XLogP0.91
TPSA173.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001492.17
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide with MolForge

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Related Compounds

potassium;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile;2-(4-chlorophenyl)ethanol;2-(4-chlorophenyl)ethyl methanesulfonate;N,N-diethylethanamine;methanesulfonyl chloride;iodide
CID 159758478
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 160704626
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
dicesium;dipotassium;bis(acetonitrile);1-bromo-2-chloroethane;3-chloro-4-[(2R)-4-(2-chloroethyl)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(2-imidazol-1-ylethyl)piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile;hydride;1H-imidazole;oxido formate
CID 157179932
3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 123994647
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123934677
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
[4-[[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]phenyl]methanol
CID 89446386
2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol
CID 160977996

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide?
The IUPAC name of dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide (CID 159530728) is dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide.
What is the SMILES notation for dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide?
The canonical SMILES for dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide is CC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)CC1.CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.Clc1ccc(C2CNCCN2c2ccc(Cl)cc2Cl)cc1.O=CO[O-].[H-].[I-].[K+].[K+].[Na+].
What is the InChIKey of dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide?
The InChIKey is CMLLRYCPZXONTQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36Cl3N3O2.C16H15Cl3N2.C13H25NO5S.CH2O3.HI.2K.Na.H/c1-28(2,3)36-27(35)33-14-11-20(12-15-33)10-13-32-16-17-34(25-9-8-23(30)18-24(25)31)26(19-32)21-4-6-22(29)7-5-21;17-12-3-1-11(2-4-12)16-10-20-7-8-21(16)15-6-5-13(18)9-14(15)19;1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;2-1-4-3;;;;;/h4-9,18,20,26H,10-17,19H2,1-3H3;1-6,9,16,20H,7-8,10H2;11H,5-10H2,1-4H3;1,3H;1H;;;;/q;;;;;3*+1;-1/p-2.
What are the key properties of dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide?
dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide has a molecular weight of 1492.17 g/mol, XLogP of 0.91, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide is sourced from PubChem (CID 159530728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).