1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)

C60H134N6S — CID 158923849

IUPAC1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)
SMILESC.C.CC.CC.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCSCC1.CC(C)N1CCCCCC1.CC(C)N1CCCCCC1.CC1CCN(C(C)(C)C)C1.CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.4C9H19N.C8H17NS.2C2H6.2CH4/c1-9-5-7-11(8-6-9)10(2,3)4;1-8-5-6-10(7-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2)10-7-5-3-4-6-8-10;1-8(2,3)9-4-6-10-7-5-9;2*1-2;;/h9H,5-8H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;2*9H,3-8H2,1-2H3;4-7H2,1-3H3;2*1-2H3;2*1H4
InChIKeyJIEKFQNWVDSNDF-UHFFFAOYSA-N
MW971.84 g/mol
LogP16.61
Rot. Bonds2

About 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)

1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane) (PubChem CID 158923849) has the molecular formula C60H134N6S and a molecular weight of 971.84 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane).

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)
PubChem CID158923849
Molecular FormulaC60H134N6S
Molecular Weight971.84 g/mol
Exact Mass971.04
IUPAC Name1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)
SMILESC.C.CC.CC.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCSCC1.CC(C)N1CCCCCC1.CC(C)N1CCCCCC1.CC1CCN(C(C)(C)C)C1.CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.4C9H19N.C8H17NS.2C2H6.2CH4/c1-9-5-7-11(8-6-9)10(2,3)4;1-8-5-6-10(7-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2)10-7-5-3-4-6-8-10;1-8(2,3)9-4-6-10-7-5-9;2*1-2;;/h9H,5-8H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;2*9H,3-8H2,1-2H3;4-7H2,1-3H3;2*1-2H3;2*1H4
InChIKeyJIEKFQNWVDSNDF-UHFFFAOYSA-N
XLogP16.61
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.84
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane) with MolForge

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Related Compounds

1-Tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;bis(1-tert-butylpiperidine);ethane;bis(1-propan-2-ylazepane)
CID 160613560

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)?
The IUPAC name of 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane) (CID 158923849) is 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane).
What is the SMILES notation for 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)?
The canonical SMILES for 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane) is C.C.CC.CC.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCSCC1.CC(C)N1CCCCCC1.CC(C)N1CCCCCC1.CC1CCN(C(C)(C)C)C1.CC1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)?
The InChIKey is JIEKFQNWVDSNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.4C9H19N.C8H17NS.2C2H6.2CH4/c1-9-5-7-11(8-6-9)10(2,3)4;1-8-5-6-10(7-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2)10-7-5-3-4-6-8-10;1-8(2,3)9-4-6-10-7-5-9;2*1-2;;/h9H,5-8H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;2*9H,3-8H2,1-2H3;4-7H2,1-3H3;2*1-2H3;2*1H4.
What are the key properties of 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane)?
1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane) has a molecular weight of 971.84 g/mol, XLogP of 16.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;4-tert-butylthiomorpholine;ethane;methane;bis(1-propan-2-ylazepane) is sourced from PubChem (CID 158923849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).