1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine

C55H118N8 — CID 165040220

About 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine

1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine (PubChem CID 165040220) has the molecular formula C55H118N8 and a molecular weight of 891.60 g/mol. Its IUPAC name is 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine.

Molecular Properties

• Compound Name: 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
• PubChem CID: 165040220
• Molecular Formula: C55H118N8
• Molecular Weight: 891.60 g/mol
• Exact Mass: 890.95
• IUPAC Name: 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
• SMILES: CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1.CN1CCCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C10H22N2.C10H21N.C9H20N2.2C9H19N.C8H17N/c1-10(2,3)12-7-5-6-11(4)8-9-12;1-10(2,3)11-8-6-4-5-7-9-11;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)9-6-4-5-7-9/h5-9H2,1-4H3;4-9H2,1-3H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3
• InChIKey: NZQBQVKDUCPGMY-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 25.92 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.60
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?

The IUPAC name of 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine (CID 165040220) is 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine.

What is the SMILES notation for 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?

The canonical SMILES for 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine is CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1.CN1CCCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.

What is the InChIKey of 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?

The InChIKey is NZQBQVKDUCPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.C10H21N.C9H20N2.2C9H19N.C8H17N/c1-10(2,3)12-7-5-6-11(4)8-9-12;1-10(2,3)11-8-6-4-5-7-9-11;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)9-6-4-5-7-9/h5-9H2,1-4H3;4-9H2,1-3H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3.

What are the key properties of 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?

1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine has a molecular weight of 891.60 g/mol, XLogP of 11.54, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylazepane;1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine is sourced from PubChem (CID 165040220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).