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

C49H115N7O3S — CID 158737237

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

1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane (PubChem CID 158737237) has the molecular formula C49H115N7O3S and a molecular weight of 882.57 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane.

Molecular Properties

• Compound Name: 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane
• PubChem CID: 158737237
• Molecular Formula: C49H115N7O3S
• Molecular Weight: 882.57 g/mol
• Exact Mass: 881.88
• IUPAC Name: 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane
• SMILES: C.C.C.C.C.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)N1CCOCC1.CN1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C8H17NO.5CH4/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;1-8(2,3)9-4-6-10-7-5-9;;;;;/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3;5*1H4
• InChIKey: ILVGZYVTTJQOIT-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 66.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.57
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane?

The IUPAC name of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane (CID 158737237) is 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane.

What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane?

The canonical SMILES for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane is C.C.C.C.C.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)N1CCOCC1.CN1CCN(C(C)(C)C)CC1.

What is the InChIKey of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane?

The InChIKey is ILVGZYVTTJQOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C8H17NO.5CH4/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;1-8(2,3)9-4-6-10-7-5-9;;;;;/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3;5*1H4.

What are the key properties of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane?

1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane has a molecular weight of 882.57 g/mol, XLogP of 10.23, 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;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);methane is sourced from PubChem (CID 158737237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).