1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine

C46H105N9 — CID 158136572

About 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine

1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine (PubChem CID 158136572) has the molecular formula C46H105N9 and a molecular weight of 784.41 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine
• PubChem CID: 158136572
• Molecular Formula: C46H105N9
• Molecular Weight: 784.41 g/mol
• Exact Mass: 783.85
• IUPAC Name: 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine
• SMILES: C1CCNC1.C1CCNCC1.C1CN2CCC1CC2.CN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CNC(C)C.CNC(C)C.CNC(C)C
• InChI: InChI=1S/C7H13N.C7H15N.C6H13N.2C5H11N.C4H9N.3C4H11N/c1-4-8-5-2-7(1)3-6-8;1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-4(2)5-3/h7H,1-6H2;2-7H2,1H3;2-6H2,1H3;2-5H2,1H3;6H,1-5H2;5H,1-4H2;3*4-5H,1-3H3
• InChIKey: FTKNVCOHJZREIX-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 73.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.41
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine?

The IUPAC name of 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine (CID 158136572) is 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine.

What is the SMILES notation for 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine?

The canonical SMILES for 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine is C1CCNC1.C1CCNCC1.C1CN2CCC1CC2.CN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CNC(C)C.CNC(C)C.CNC(C)C.

What is the InChIKey of 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine?

The InChIKey is FTKNVCOHJZREIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C7H15N.C6H13N.2C5H11N.C4H9N.3C4H11N/c1-4-8-5-2-7(1)3-6-8;1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-4(2)5-3/h7H,1-6H2;2-7H2,1H3;2-6H2,1H3;2-5H2,1H3;6H,1-5H2;5H,1-4H2;3*4-5H,1-3H3.

What are the key properties of 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine?

1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine has a molecular weight of 784.41 g/mol, XLogP of 7.38, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octane;1-methylazepane;1-methylpiperidine;tris(N-methylpropan-2-amine);1-methylpyrrolidine;piperidine;pyrrolidine is sourced from PubChem (CID 158136572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).