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

C50H113N5 — CID 158002991

IUPACbis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.C.C.C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1.CC(C)(C)N1CCCCCC1
InChIInChI=1S/2C10H21N.2C9H19N.C8H17N.4CH4/c2*1-10(2,3)11-8-6-4-5-7-9-11;2*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;2*4-8H2,1-3H3;4-7H2,1-3H3;4*1H4
InChIKeyFDYMKACGLSAZPG-UHFFFAOYSA-N
MW784.49 g/mol
LogP14.29
Rot. Bonds

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

bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (PubChem CID 158002991) has the molecular formula C50H113N5 and a molecular weight of 784.49 g/mol. Its IUPAC name is bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.

Molecular Properties

Compound Namebis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
PubChem CID158002991
Molecular FormulaC50H113N5
Molecular Weight784.49 g/mol
Exact Mass783.90
IUPAC Namebis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.C.C.C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1.CC(C)(C)N1CCCCCC1
InChIInChI=1S/2C10H21N.2C9H19N.C8H17N.4CH4/c2*1-10(2,3)11-8-6-4-5-7-9-11;2*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;2*4-8H2,1-3H3;4-7H2,1-3H3;4*1H4
InChIKeyFDYMKACGLSAZPG-UHFFFAOYSA-N
XLogP14.29
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.49
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,8-Dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;1,2,2,4-tetramethylpiperazine
CID 142347807
(1S,5R)-3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 156369434
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);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
CID 158008113
Ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
CID 158111929
Ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
CID 158793625
Bis(1,2-di(propan-2-yl)azepane);bis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine
CID 159234343
Bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
CID 159239300
1-Tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane
CID 159360333
1-Methylazepane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 159398994
1-Propan-2-ylazepane;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
CID 160269195

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The IUPAC name of bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (CID 158002991) is bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.
What is the SMILES notation for bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The canonical SMILES for bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is C.C.C.C.CC(C)(C)N1CCCC1.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);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The InChIKey is FDYMKACGLSAZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H21N.2C9H19N.C8H17N.4CH4/c2*1-10(2,3)11-8-6-4-5-7-9-11;2*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;2*4-8H2,1-3H3;4-7H2,1-3H3;4*1H4.
What are the key properties of bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane has a molecular weight of 784.49 g/mol, XLogP of 14.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is sourced from PubChem (CID 158002991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).