1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine

C44H97N7O3S — CID 162157291

IUPAC1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine
SMILESC1COCCN1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)C.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C4H9NO.C4H10/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;1-3-6-4-2-5-1;1-4(2)3/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;5H,1-4H2;4H,1-3H3
InChIKeyZLZPEXNZVMVGDX-UHFFFAOYSA-N
MW804.37 g/mol
LogP7.20
Rot. Bonds1

About 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine

1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine (PubChem CID 162157291) has the molecular formula C44H97N7O3S and a molecular weight of 804.37 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine
PubChem CID162157291
Molecular FormulaC44H97N7O3S
Molecular Weight804.37 g/mol
Exact Mass803.74
IUPAC Name1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine
SMILESC1COCCN1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)C.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C4H9NO.C4H10/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;1-3-6-4-2-5-1;1-4(2)3/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;5H,1-4H2;4H,1-3H3
InChIKeyZLZPEXNZVMVGDX-UHFFFAOYSA-N
XLogP7.20
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.37
LogP ≤ 57.20
H-Bond Donors ≤ 51
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);2-methylpropane;morpholine?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine (CID 162157291) is 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine.
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine is C1COCCN1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)C.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine?
The InChIKey is ZLZPEXNZVMVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C4H9NO.C4H10/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;1-3-6-4-2-5-1;1-4(2)3/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;5H,1-4H2;4H,1-3H3.
What are the key properties of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine?
1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;bis(1-tert-butylpiperidine);2-methylpropane;morpholine has a molecular weight of 804.37 g/mol, XLogP of 7.20, 1 rotatable bonds, 1 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);2-methylpropane;morpholine is sourced from PubChem (CID 162157291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).