tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane

C45H97N5 — CID 159892497

IUPACtetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1
InChIInChI=1S/4C9H19N.C8H17N.CH4/c4*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;/h4*4-8H2,1-3H3;4-7H2,1-3H3;1H4
InChIKeyNUXYKWQPRGQORM-UHFFFAOYSA-N
MW708.31 g/mol
LogP11.60
Rot. Bonds

About tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane

tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (PubChem CID 159892497) has the molecular formula C45H97N5 and a molecular weight of 708.31 g/mol. Its IUPAC name is tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.

Molecular Properties

Compound Nametetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
PubChem CID159892497
Molecular FormulaC45H97N5
Molecular Weight708.31 g/mol
Exact Mass707.77
IUPAC Nametetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1
InChIInChI=1S/4C9H19N.C8H17N.CH4/c4*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;/h4*4-8H2,1-3H3;4-7H2,1-3H3;1H4
InChIKeyNUXYKWQPRGQORM-UHFFFAOYSA-N
XLogP11.60
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.31
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methane;tris(1-(2-methylpropyl)piperidine);1-(2-methylpropyl)pyrrolidine
CID 157119616
1-Tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane
CID 157194330
Tris(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
CID 157621754
Tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;tris(1-(2-methylpropyl)piperidine);1-(2-methylpropyl)pyrrolidine
CID 158124161
1-Tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 158187720
1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;N,N,2-trimethylpropan-2-amine
CID 158259295
5-[Diethyl(methyl)azaniumyl]pentyl-diethyl-methylazanium;1,1-diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
CID 158261578
Methane;tris(1-methylpiperidine);1-methylpyrrolidine
CID 158290287
Methane;1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine
CID 158388215
4-Tert-butyl-1,2-dimethylpiperazine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;bis(1-tert-butyl-4-methylpiperazine)
CID 158526159
1-Ethyl-4-methylpiperazine;tris(1-ethylpiperidine);1-ethylpyrrolidine;methane
CID 158587608
1,1-Diethylpyrrolidin-1-ium;1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium;1-ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
CID 158691923

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The IUPAC name of tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (CID 159892497) is tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.
What is the SMILES notation for tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The canonical SMILES for tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.
What is the InChIKey of tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The InChIKey is NUXYKWQPRGQORM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H19N.C8H17N.CH4/c4*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;/h4*4-8H2,1-3H3;4-7H2,1-3H3;1H4.
What are the key properties of tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane has a molecular weight of 708.31 g/mol, XLogP of 11.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is sourced from PubChem (CID 159892497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).