ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)

C51H109N7 — CID 159638837

About ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)

ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine) (PubChem CID 159638837) has the molecular formula C51H109N7 and a molecular weight of 820.48 g/mol. Its IUPAC name is ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine).

Molecular Properties

• Compound Name: ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)
• PubChem CID: 159638837
• Molecular Formula: C51H109N7
• Molecular Weight: 820.48 g/mol
• Exact Mass: 819.87
• IUPAC Name: ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)
• SMILES: CC.CC(C)N1CC2CCC1C2.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.CC(C)N1CCNCC1
• InChI: InChI=1S/C9H17N.C9H19N.3C8H17N.C7H16N2.C2H6/c1-7(2)10-6-8-3-4-9(10)5-8;1-9(2)10-7-5-3-4-6-8-10;3*1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-2/h7-9H,3-6H2,1-2H3;9H,3-8H2,1-2H3;3*8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;1-2H3
• InChIKey: MQBWXKJERUMRLD-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 31.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.48
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)?

The IUPAC name of ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine) (CID 159638837) is ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine).

What is the SMILES notation for ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)?

The canonical SMILES for ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine) is CC.CC(C)N1CC2CCC1C2.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.CC(C)N1CCNCC1.

What is the InChIKey of ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)?

The InChIKey is MQBWXKJERUMRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C9H19N.3C8H17N.C7H16N2.C2H6/c1-7(2)10-6-8-3-4-9(10)5-8;1-9(2)10-7-5-3-4-6-8-10;3*1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-2/h7-9H,3-6H2,1-2H3;9H,3-8H2,1-2H3;3*8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;1-2H3.

What are the key properties of ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine)?

ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine) has a molecular weight of 820.48 g/mol, XLogP of 11.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;tris(1-propan-2-ylpiperidine) is sourced from PubChem (CID 159638837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).