1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium

C43H97N8+7 — CID 159373570

About 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium

1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium (PubChem CID 159373570) has the molecular formula C43H97N8+7 and a molecular weight of 726.30 g/mol. Its IUPAC name is 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium.

Molecular Properties

• Compound Name: 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium
• PubChem CID: 159373570
• Molecular Formula: C43H97N8+7
• Molecular Weight: 726.30 g/mol
• Exact Mass: 725.78
• IUPAC Name: 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium
• SMILES: CC(C)(C)[N+]12CC[N+](C)(CC1)CC2.CC(C)(C)[N+]12CC[NH+](CC1)CC2.CC(C)(C)[NH+]1CCCCC1.CC(C)(C)[NH+]1CCNCC1.C[NH+]1CCCC1
• InChI: InChI=1S/C11H24N2.C10H21N2.C9H19N.C8H18N2.C5H11N/c1-11(2,3)13-8-5-12(4,6-9-13)7-10-13;1-10(2,3)12-7-4-11(5-8-12)6-9-12;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)10-6-4-9-5-7-10;1-6-4-2-3-5-6/h5-10H2,1-4H3;4-9H2,1-3H3;4-8H2,1-3H3;9H,4-7H2,1-3H3;2-5H2,1H3/q+2;+1;;;/p+4
• InChIKey: LKAPDYKZSNCZOP-UHFFFAOYSA-R
• XLogP: 0.01
• TPSA: 29.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.30
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	1

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-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium?

The IUPAC name of 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium (CID 159373570) is 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium.

What is the SMILES notation for 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium?

The canonical SMILES for 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium is CC(C)(C)[N+]12CC[N+](C)(CC1)CC2.CC(C)(C)[N+]12CC[NH+](CC1)CC2.CC(C)(C)[NH+]1CCCCC1.CC(C)(C)[NH+]1CCNCC1.C[NH+]1CCCC1.

What is the InChIKey of 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium?

The InChIKey is LKAPDYKZSNCZOP-UHFFFAOYSA-R. The full InChI is InChI=1S/C11H24N2.C10H21N2.C9H19N.C8H18N2.C5H11N/c1-11(2,3)13-8-5-12(4,6-9-13)7-10-13;1-10(2,3)12-7-4-11(5-8-12)6-9-12;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)10-6-4-9-5-7-10;1-6-4-2-3-5-6/h5-10H2,1-4H3;4-9H2,1-3H3;4-8H2,1-3H3;9H,4-7H2,1-3H3;2-5H2,1H3/q+2;+1;;;/p+4.

What are the key properties of 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium?

1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium has a molecular weight of 726.30 g/mol, XLogP of 0.01, 0 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butylpiperazin-1-ium;1-tert-butylpiperidin-1-ium;1-methylpyrrolidin-1-ium is sourced from PubChem (CID 159373570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).