barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide

C48H80BaN2O8S2 — CID 159174929

IUPACbarium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide
SMILESCCCCc1ccc(CC(=O)N2CCC(CS(=O)C(C)(C)C)CC2)cc1.CCCCc1ccc(CC(C)=O)cc1.CCOC(=O)N1CCC(CS(=O)C(C)(C)C)CC1.[Ba+2].[OH-].[OH-]
InChIInChI=1S/C22H35NO2S.C13H25NO3S.C13H18O.Ba.2H2O/c1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-26(25)22(2,3)4;1-5-17-12(15)14-8-6-11(7-9-14)10-18(16)13(2,3)4;1-3-4-5-12-6-8-13(9-7-12)10-11(2)14;;;/h8-11,20H,5-7,12-17H2,1-4H3;11H,5-10H2,1-4H3;6-9H,3-5,10H2,1-2H3;;2*1H2/q;;;+2;;/p-2
InChIKeyKMDRAPJOZSDLMS-UHFFFAOYSA-L
MW1014.64 g/mol
LogP9.19
Rot. Bonds15

About barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide

barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide (PubChem CID 159174929) has the molecular formula C48H80BaN2O8S2 and a molecular weight of 1014.64 g/mol. Its IUPAC name is barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide.

Molecular Properties

Compound Namebarium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide
PubChem CID159174929
Molecular FormulaC48H80BaN2O8S2
Molecular Weight1014.64 g/mol
Exact Mass1014.44
IUPAC Namebarium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide
SMILESCCCCc1ccc(CC(=O)N2CCC(CS(=O)C(C)(C)C)CC2)cc1.CCCCc1ccc(CC(C)=O)cc1.CCOC(=O)N1CCC(CS(=O)C(C)(C)C)CC1.[Ba+2].[OH-].[OH-]
InChIInChI=1S/C22H35NO2S.C13H25NO3S.C13H18O.Ba.2H2O/c1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-26(25)22(2,3)4;1-5-17-12(15)14-8-6-11(7-9-14)10-18(16)13(2,3)4;1-3-4-5-12-6-8-13(9-7-12)10-11(2)14;;;/h8-11,20H,5-7,12-17H2,1-4H3;11H,5-10H2,1-4H3;6-9H,3-5,10H2,1-2H3;;2*1H2/q;;;+2;;/p-2
InChIKeyKMDRAPJOZSDLMS-UHFFFAOYSA-L
XLogP9.19
TPSA161.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.64
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide with MolForge

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Related Compounds

2-(4-Fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 123900136
2-(4-Butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 158324264
Tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate
CID 161405873

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide?
The IUPAC name of barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide (CID 159174929) is barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide.
What is the SMILES notation for barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide?
The canonical SMILES for barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide is CCCCc1ccc(CC(=O)N2CCC(CS(=O)C(C)(C)C)CC2)cc1.CCCCc1ccc(CC(C)=O)cc1.CCOC(=O)N1CCC(CS(=O)C(C)(C)C)CC1.[Ba+2].[OH-].[OH-].
What is the InChIKey of barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide?
The InChIKey is KMDRAPJOZSDLMS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H35NO2S.C13H25NO3S.C13H18O.Ba.2H2O/c1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-26(25)22(2,3)4;1-5-17-12(15)14-8-6-11(7-9-14)10-18(16)13(2,3)4;1-3-4-5-12-6-8-13(9-7-12)10-11(2)14;;;/h8-11,20H,5-7,12-17H2,1-4H3;11H,5-10H2,1-4H3;6-9H,3-5,10H2,1-2H3;;2*1H2/q;;;+2;;/p-2.
What are the key properties of barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide?
barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide has a molecular weight of 1014.64 g/mol, XLogP of 9.19, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;1-(4-butylphenyl)propan-2-one;ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate;dihydroxide is sourced from PubChem (CID 159174929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).