1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane

C53H116N2S — CID 161111476

IUPAC1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane
SMILESCC.CC.CC.CC.CC(C)C1CCCCCC1C(C)C.CC(C)C1CCNCC1C(C)C.CC(C)C1CCNCC1C(C)C.CC(C)C1CSCC1C(C)C
InChIInChI=1S/C13H26.2C11H23N.C10H20S.4C2H6/c1-10(2)12-8-6-5-7-9-13(12)11(3)4;2*1-8(2)10-5-6-12-7-11(10)9(3)4;1-7(2)9-5-11-6-10(9)8(3)4;4*1-2/h10-13H,5-9H2,1-4H3;2*8-12H,5-7H2,1-4H3;7-10H,5-6H2,1-4H3;4*1-2H3
InChIKeyUJTBFRRLTIRZCR-UHFFFAOYSA-N
MW813.59 g/mol
LogP16.93
Rot. Bonds8

About 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane

1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane (PubChem CID 161111476) has the molecular formula C53H116N2S and a molecular weight of 813.59 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane.

Molecular Properties

Compound Name1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane
PubChem CID161111476
Molecular FormulaC53H116N2S
Molecular Weight813.59 g/mol
Exact Mass812.89
IUPAC Name1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane
SMILESCC.CC.CC.CC.CC(C)C1CCCCCC1C(C)C.CC(C)C1CCNCC1C(C)C.CC(C)C1CCNCC1C(C)C.CC(C)C1CSCC1C(C)C
InChIInChI=1S/C13H26.2C11H23N.C10H20S.4C2H6/c1-10(2)12-8-6-5-7-9-13(12)11(3)4;2*1-8(2)10-5-6-12-7-11(10)9(3)4;1-7(2)9-5-11-6-10(9)8(3)4;4*1-2/h10-13H,5-9H2,1-4H3;2*8-12H,5-7H2,1-4H3;7-10H,5-6H2,1-4H3;4*1-2H3
InChIKeyUJTBFRRLTIRZCR-UHFFFAOYSA-N
XLogP16.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.59
LogP ≤ 516.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane?
The IUPAC name of 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane (CID 161111476) is 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane.
What is the SMILES notation for 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane?
The canonical SMILES for 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane is CC.CC.CC.CC.CC(C)C1CCCCCC1C(C)C.CC(C)C1CCNCC1C(C)C.CC(C)C1CCNCC1C(C)C.CC(C)C1CSCC1C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane?
The InChIKey is UJTBFRRLTIRZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26.2C11H23N.C10H20S.4C2H6/c1-10(2)12-8-6-5-7-9-13(12)11(3)4;2*1-8(2)10-5-6-12-7-11(10)9(3)4;1-7(2)9-5-11-6-10(9)8(3)4;4*1-2/h10-13H,5-9H2,1-4H3;2*8-12H,5-7H2,1-4H3;7-10H,5-6H2,1-4H3;4*1-2H3.
What are the key properties of 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane?
1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane has a molecular weight of 813.59 g/mol, XLogP of 16.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane is sourced from PubChem (CID 161111476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).