bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane

C48H119N3S3 — CID 159802433

IUPACbis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane
SMILESC.C.C.C.CC.CC.CC.CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.S.S.S
InChIInChI=1S/2C13H27N.C12H25N.3C2H6.4CH4.3H2S/c2*1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;3*1-2;;;;;;;/h2*11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;3*1-2H3;4*1H4;3*1H2
InChIKeyNJYQXJDKUPAUHD-UHFFFAOYSA-N
MW834.70 g/mol
LogP16.63
Rot. Bonds

About bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane

bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane (PubChem CID 159802433) has the molecular formula C48H119N3S3 and a molecular weight of 834.70 g/mol. Its IUPAC name is bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane.

Molecular Properties

Compound Namebis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane
PubChem CID159802433
Molecular FormulaC48H119N3S3
Molecular Weight834.70 g/mol
Exact Mass833.86
IUPAC Namebis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane
SMILESC.C.C.C.CC.CC.CC.CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.S.S.S
InChIInChI=1S/2C13H27N.C12H25N.3C2H6.4CH4.3H2S/c2*1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;3*1-2;;;;;;;/h2*11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;3*1-2H3;4*1H4;3*1H2
InChIKeyNJYQXJDKUPAUHD-UHFFFAOYSA-N
XLogP16.63
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.70
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane
CID 163972140
1-tert-butyl-2-(trifluoromethyl)piperidine
CID 58083437
(5S)-4,5-ditert-butyl-1,4-thiazepane
CID 171587771
1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine
CID 158171713
(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane
CID 171587505
1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine
CID 157242665
2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane
CID 130328112
(1-tert-butylazepan-2-yl)methanol
CID 84660252
1-[2-(1-tert-butylazetidin-2-yl)propan-2-yl]pyrrolidine
CID 166966124
2-tert-butyl-1-cyclopentylpiperidine
CID 58564040
1-tert-butyl-2-cyclohexylpyrrolidine
CID 155770261
(2R)-2-tert-butyl-1-propan-2-ylpiperidine
CID 171587843

Frequently Asked Questions

What is the IUPAC name of bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane?
The IUPAC name of bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane (CID 159802433) is bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane.
What is the SMILES notation for bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane?
The canonical SMILES for bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane is C.C.C.C.CC.CC.CC.CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.S.S.S.
What is the InChIKey of bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane?
The InChIKey is NJYQXJDKUPAUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H27N.C12H25N.3C2H6.4CH4.3H2S/c2*1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;3*1-2;;;;;;;/h2*11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;3*1-2H3;4*1H4;3*1H2.
What are the key properties of bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane?
bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane has a molecular weight of 834.70 g/mol, XLogP of 16.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane is sourced from PubChem (CID 159802433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).