1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane

C51H110N6 — CID 159756767

IUPAC1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
SMILESC.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H28N2.C13H27N.C12H26N2.C12H25N.CH4/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;/h7-11H2,1-6H3;11H,7-10H2,1-6H3;7-10H2,1-6H3;10H,7-9H2,1-6H3;1H4
InChIKeyNEJCMMOSEXMJOA-UHFFFAOYSA-N
MW807.48 g/mol
LogP12.12
Rot. Bonds

About 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane

1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane (PubChem CID 159756767) has the molecular formula C51H110N6 and a molecular weight of 807.48 g/mol. Its IUPAC name is 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane.

Molecular Properties

Compound Name1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
PubChem CID159756767
Molecular FormulaC51H110N6
Molecular Weight807.48 g/mol
Exact Mass806.88
IUPAC Name1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
SMILESC.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H28N2.C13H27N.C12H26N2.C12H25N.CH4/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;/h7-11H2,1-6H3;11H,7-10H2,1-6H3;7-10H2,1-6H3;10H,7-9H2,1-6H3;1H4
InChIKeyNEJCMMOSEXMJOA-UHFFFAOYSA-N
XLogP12.12
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.48
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane?
The IUPAC name of 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane (CID 159756767) is 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane.
What is the SMILES notation for 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane?
The canonical SMILES for 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane is C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane?
The InChIKey is NEJCMMOSEXMJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2.C13H27N.C12H26N2.C12H25N.CH4/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;/h7-11H2,1-6H3;11H,7-10H2,1-6H3;7-10H2,1-6H3;10H,7-9H2,1-6H3;1H4.
What are the key properties of 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane?
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane has a molecular weight of 807.48 g/mol, XLogP of 12.12, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane is sourced from PubChem (CID 159756767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).