bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine

C55H116N6 — CID 158008113

IUPACbis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1.CC(C)(C)N1CCCCCC1
InChIInChI=1S/2C10H21N.3C9H19N.C8H17N/c2*1-10(2,3)11-8-6-4-5-7-9-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h2*4-9H2,1-3H3;3*4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyFENVEZRMOQJOLE-UHFFFAOYSA-N
MW861.57 g/mol
LogP14.01
Rot. Bonds

About bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine

bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine (PubChem CID 158008113) has the molecular formula C55H116N6 and a molecular weight of 861.57 g/mol. Its IUPAC name is bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine.

Molecular Properties

Compound Namebis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
PubChem CID158008113
Molecular FormulaC55H116N6
Molecular Weight861.57 g/mol
Exact Mass860.93
IUPAC Namebis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1.CC(C)(C)N1CCCCCC1
InChIInChI=1S/2C10H21N.3C9H19N.C8H17N/c2*1-10(2,3)11-8-6-4-5-7-9-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h2*4-9H2,1-3H3;3*4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyFENVEZRMOQJOLE-UHFFFAOYSA-N
XLogP14.01
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.57
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane
CID 157194330
1-Tert-butylazepane;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane
CID 157965220
Bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 158002991
Ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
CID 158111929
Ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
CID 158793625
Tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 159001903
Bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
CID 159239300
1-Methylazepane;tris(1-methylpiperidine);1-methylpyrrolidine
CID 159900388
1-Tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethane;methane;bis(1-propan-2-ylazepane)
CID 160349275
Bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);ethane
CID 160351185
1-Tert-butylazepane;tris(1-tert-butylpiperidine);ethane;methane
CID 160497804
1-Tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;bis(1-tert-butylpiperidine);ethane;bis(1-propan-2-ylazepane)
CID 160613560

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The IUPAC name of bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine (CID 158008113) is bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine.
What is the SMILES notation for bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The canonical SMILES for bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine is CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1.CC(C)(C)N1CCCCCC1.
What is the InChIKey of bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The InChIKey is FENVEZRMOQJOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H21N.3C9H19N.C8H17N/c2*1-10(2,3)11-8-6-4-5-7-9-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h2*4-9H2,1-3H3;3*4-8H2,1-3H3;4-7H2,1-3H3.
What are the key properties of bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine has a molecular weight of 861.57 g/mol, XLogP of 14.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine is sourced from PubChem (CID 158008113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).