1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine

C41H89N7O3S — CID 161178847

IUPAC1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCOCC1
InChIInChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C5H11NO/c1-9(2,3)10-5-7-11(8-6-10)14(4,12)13;1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-6-2-4-7-5-3-6/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;2-5H2,1H3
InChIKeyUSEDOIJBYKWNHI-UHFFFAOYSA-N
MW760.28 g/mol
LogP5.88
Rot. Bonds1

About 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine

1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine (PubChem CID 161178847) has the molecular formula C41H89N7O3S and a molecular weight of 760.28 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine
PubChem CID161178847
Molecular FormulaC41H89N7O3S
Molecular Weight760.28 g/mol
Exact Mass759.67
IUPAC Name1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCOCC1
InChIInChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C5H11NO/c1-9(2,3)10-5-7-11(8-6-10)14(4,12)13;1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-6-2-4-7-5-3-6/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;2-5H2,1H3
InChIKeyUSEDOIJBYKWNHI-UHFFFAOYSA-N
XLogP5.88
TPSA66.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.28
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine (CID 161178847) is 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine.
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine is CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCOCC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine?
The InChIKey is USEDOIJBYKWNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C5H11NO/c1-9(2,3)10-5-7-11(8-6-10)14(4,12)13;1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-6-2-4-7-5-3-6/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;2-5H2,1H3.
What are the key properties of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine?
1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine has a molecular weight of 760.28 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);4-methylmorpholine is sourced from PubChem (CID 161178847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).