bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine

C35H76N4 — CID 165046860

IUPACbis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine
SMILESC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCCC1
InChIInChI=1S/2C9H19N.2C8H17N.CH4/c2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-8(2)9-6-4-3-5-7-9;/h2*4-8H2,1-3H3;4-7H2,1-3H3;8H,3-7H2,1-2H3;1H4
InChIKeyPAVPNVARBYLVFE-UHFFFAOYSA-N
MW553.02 g/mol
LogP8.94
Rot. Bonds1

About bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine

bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine (PubChem CID 165046860) has the molecular formula C35H76N4 and a molecular weight of 553.02 g/mol. Its IUPAC name is bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine.

Molecular Properties

Compound Namebis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine
PubChem CID165046860
Molecular FormulaC35H76N4
Molecular Weight553.02 g/mol
Exact Mass552.61
IUPAC Namebis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine
SMILESC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCCC1
InChIInChI=1S/2C9H19N.2C8H17N.CH4/c2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-8(2)9-6-4-3-5-7-9;/h2*4-8H2,1-3H3;4-7H2,1-3H3;8H,3-7H2,1-2H3;1H4
InChIKeyPAVPNVARBYLVFE-UHFFFAOYSA-N
XLogP8.94
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine?
The IUPAC name of bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine (CID 165046860) is bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine.
What is the SMILES notation for bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine?
The canonical SMILES for bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine is C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCCC1.
What is the InChIKey of bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine?
The InChIKey is PAVPNVARBYLVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19N.2C8H17N.CH4/c2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-8(2)9-6-4-3-5-7-9;/h2*4-8H2,1-3H3;4-7H2,1-3H3;8H,3-7H2,1-2H3;1H4.
What are the key properties of bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine?
bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine has a molecular weight of 553.02 g/mol, XLogP of 8.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane;1-propan-2-ylpiperidine is sourced from PubChem (CID 165046860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).