1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium

C76H174N11O+9 — CID 159190834

About 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium

1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium (PubChem CID 159190834) has the molecular formula C76H174N11O+9 and a molecular weight of 1258.30 g/mol. Its IUPAC name is 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium.

Molecular Properties

• Compound Name: 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium
• PubChem CID: 159190834
• Molecular Formula: C76H174N11O+9
• Molecular Weight: 1258.30 g/mol
• Exact Mass: 1257.39
• IUPAC Name: 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium
• SMILES: CC(C)(C)[N+](C)(C)C.CC(C)(C)[N+]1(C)CCCC1.CC(C)(C)[N+]1(C)CCCCC1.CC(C)(C)[N+]1(C)CCOCC1.CC(C)(C)[N+]1(C)CC[N+](C)(C)CC1.CC(C)(C)[N+]12CCN(CC1)CC2.CC[N+](CC)(CC)C(C)(C)C.CN1CC[N+](C)(C(C)(C)C)CC1
• InChI: InChI=1S/C11H26N2.C10H21N2.C10H23N2.C10H22N.C10H24N.C9H20NO.C9H20N.C7H18N/c1-11(2,3)13(6)9-7-12(4,5)8-10-13;1-10(2,3)12-7-4-11(5-8-12)6-9-12;1-10(2,3)12(5)8-6-11(4)7-9-12;1-10(2,3)11(4)8-6-5-7-9-11;1-7-11(8-2,9-3)10(4,5)6;1-9(2,3)10(4)5-7-11-8-6-10;1-9(2,3)10(4)7-5-6-8-10;1-7(2,3)8(4,5)6/h7-10H2,1-6H3;4-9H2,1-3H3;6-9H2,1-5H3;5-9H2,1-4H3;7-9H2,1-6H3;5-8H2,1-4H3;5-8H2,1-4H3;1-6H3/q+2;7*+1
• InChIKey: XZDMHZNXEQUKRK-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.30
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium?

The IUPAC name of 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium (CID 159190834) is 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium.

What is the SMILES notation for 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium?

The canonical SMILES for 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium is CC(C)(C)[N+](C)(C)C.CC(C)(C)[N+]1(C)CCCC1.CC(C)(C)[N+]1(C)CCCCC1.CC(C)(C)[N+]1(C)CCOCC1.CC(C)(C)[N+]1(C)CC[N+](C)(C)CC1.CC(C)(C)[N+]12CCN(CC1)CC2.CC[N+](CC)(CC)C(C)(C)C.CN1CC[N+](C)(C(C)(C)C)CC1.

What is the InChIKey of 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium?

The InChIKey is XZDMHZNXEQUKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2.C10H21N2.C10H23N2.C10H22N.C10H24N.C9H20NO.C9H20N.C7H18N/c1-11(2,3)13(6)9-7-12(4,5)8-10-13;1-10(2,3)12-7-4-11(5-8-12)6-9-12;1-10(2,3)12(5)8-6-11(4)7-9-12;1-10(2,3)11(4)8-6-5-7-9-11;1-7-11(8-2,9-3)10(4,5)6;1-9(2,3)10(4)5-7-11-8-6-10;1-9(2,3)10(4)7-5-6-8-10;1-7(2,3)8(4,5)6/h7-10H2,1-6H3;4-9H2,1-3H3;6-9H2,1-5H3;5-9H2,1-4H3;7-9H2,1-6H3;5-8H2,1-4H3;5-8H2,1-4H3;1-6H3/q+2;7*+1.

What are the key properties of 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium?

1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium has a molecular weight of 1258.30 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-tert-butyl-1,4-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(triethyl)azanium;tert-butyl(trimethyl)azanium;1-tert-butyl-1,4,4-trimethylpiperazine-1,4-diium is sourced from PubChem (CID 159190834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).