dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate

C57H77ClK2N2O9S8 — CID 158150101

IUPACdipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate
SMILESCc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C.Cc1ccsc1C(=CCCN1CCCC(C(=O)OC(=O)CCCC[C@@H]2CCSS2)C1)c1sccc1C.O=C(Cl)CCCC[C@@H]1CCSS1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C28H37NO3S4.C20H25NO2S2.C8H13ClOS2.CH2O3.2K.H/c1-20-11-16-33-26(20)24(27-21(2)12-17-34-27)9-6-15-29-14-5-7-22(19-29)28(31)32-25(30)10-4-3-8-23-13-18-35-36-23;1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;9-8(10)4-2-1-3-7-5-6-11-12-7;2-1-4-3;;;/h9,11-12,16-17,22-23H,3-8,10,13-15,18-19H2,1-2H3;6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);7H,1-6H2;1,3H;;;/q;;;;2*+1;-1/p-1/t22?,23-;;7-;;;;/m1.1..../s1
InChIKeyINGMAQZNLPVWMP-CWNVXTGASA-M
MW1304.43 g/mol
LogP8.81
Rot. Bonds23

About dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate

dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate (PubChem CID 158150101) has the molecular formula C57H77ClK2N2O9S8 and a molecular weight of 1304.43 g/mol. Its IUPAC name is dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate
PubChem CID158150101
Molecular FormulaC57H77ClK2N2O9S8
Molecular Weight1304.43 g/mol
Exact Mass1302.24
IUPAC Namedipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate
SMILESCc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C.Cc1ccsc1C(=CCCN1CCCC(C(=O)OC(=O)CCCC[C@@H]2CCSS2)C1)c1sccc1C.O=C(Cl)CCCC[C@@H]1CCSS1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C28H37NO3S4.C20H25NO2S2.C8H13ClOS2.CH2O3.2K.H/c1-20-11-16-33-26(20)24(27-21(2)12-17-34-27)9-6-15-29-14-5-7-22(19-29)28(31)32-25(30)10-4-3-8-23-13-18-35-36-23;1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;9-8(10)4-2-1-3-7-5-6-11-12-7;2-1-4-3;;;/h9,11-12,16-17,22-23H,3-8,10,13-15,18-19H2,1-2H3;6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);7H,1-6H2;1,3H;;;/q;;;;2*+1;-1/p-1/t22?,23-;;7-;;;;/m1.1..../s1
InChIKeyINGMAQZNLPVWMP-CWNVXTGASA-M
XLogP8.81
TPSA153.58 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.43
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate?
The IUPAC name of dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate (CID 158150101) is dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate.
What is the SMILES notation for dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate?
The canonical SMILES for dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate is Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C.Cc1ccsc1C(=CCCN1CCCC(C(=O)OC(=O)CCCC[C@@H]2CCSS2)C1)c1sccc1C.O=C(Cl)CCCC[C@@H]1CCSS1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate?
The InChIKey is INGMAQZNLPVWMP-CWNVXTGASA-M. The full InChI is InChI=1S/C28H37NO3S4.C20H25NO2S2.C8H13ClOS2.CH2O3.2K.H/c1-20-11-16-33-26(20)24(27-21(2)12-17-34-27)9-6-15-29-14-5-7-22(19-29)28(31)32-25(30)10-4-3-8-23-13-18-35-36-23;1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;9-8(10)4-2-1-3-7-5-6-11-12-7;2-1-4-3;;;/h9,11-12,16-17,22-23H,3-8,10,13-15,18-19H2,1-2H3;6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);7H,1-6H2;1,3H;;;/q;;;;2*+1;-1/p-1/t22?,23-;;7-;;;;/m1.1..../s1.
What are the key properties of dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate?
dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate has a molecular weight of 1304.43 g/mol, XLogP of 8.81, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;5-[(3R)-dithiolan-3-yl]pentanoyl 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;5-[(3R)-dithiolan-3-yl]pentanoyl chloride;hydride;oxido formate is sourced from PubChem (CID 158150101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).