2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine

C53H104N4O4 — CID 122415052

IUPAC2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine
SMILESCCCN1C(C)(C)CC(OCCCCCCCC(OC2CC(C)(C)N(CCC)C2(C)C)C(OC2CC(C)(C)N(CCC)C2(C)C)OC2CC(C)(C)N(CCC)C2(C)C)C1(C)C
InChIInChI=1S/C53H104N4O4/c1-21-31-54-46(5,6)36-41(50(54,13)14)58-35-29-27-25-26-28-30-40(59-42-37-47(7,8)55(32-22-2)51(42,15)16)45(60-43-38-48(9,10)56(33-23-3)52(43,17)18)61-44-39-49(11,12)57(34-24-4)53(44,19)20/h40-45H,21-39H2,1-20H3
InChIKeyQDSRHKNVRXOQSH-UHFFFAOYSA-N
MW861.44 g/mol
LogP12.25
Rot. Bonds24

About 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine

2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine (PubChem CID 122415052) has the molecular formula C53H104N4O4 and a molecular weight of 861.44 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine
PubChem CID122415052
Molecular FormulaC53H104N4O4
Molecular Weight861.44 g/mol
Exact Mass860.81
IUPAC Name2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine
SMILESCCCN1C(C)(C)CC(OCCCCCCCC(OC2CC(C)(C)N(CCC)C2(C)C)C(OC2CC(C)(C)N(CCC)C2(C)C)OC2CC(C)(C)N(CCC)C2(C)C)C1(C)C
InChIInChI=1S/C53H104N4O4/c1-21-31-54-46(5,6)36-41(50(54,13)14)58-35-29-27-25-26-28-30-40(59-42-37-47(7,8)55(32-22-2)51(42,15)16)45(60-43-38-48(9,10)56(33-23-3)52(43,17)18)61-44-39-49(11,12)57(34-24-4)53(44,19)20/h40-45H,21-39H2,1-20H3
InChIKeyQDSRHKNVRXOQSH-UHFFFAOYSA-N
XLogP12.25
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.44
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine?
The IUPAC name of 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine (CID 122415052) is 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine.
What is the SMILES notation for 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine?
The canonical SMILES for 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine is CCCN1C(C)(C)CC(OCCCCCCCC(OC2CC(C)(C)N(CCC)C2(C)C)C(OC2CC(C)(C)N(CCC)C2(C)C)OC2CC(C)(C)N(CCC)C2(C)C)C1(C)C.
What is the InChIKey of 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine?
The InChIKey is QDSRHKNVRXOQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104N4O4/c1-21-31-54-46(5,6)36-41(50(54,13)14)58-35-29-27-25-26-28-30-40(59-42-37-47(7,8)55(32-22-2)51(42,15)16)45(60-43-38-48(9,10)56(33-23-3)52(43,17)18)61-44-39-49(11,12)57(34-24-4)53(44,19)20/h40-45H,21-39H2,1-20H3.
What are the key properties of 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine?
2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine has a molecular weight of 861.44 g/mol, XLogP of 12.25, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-1-propyl-3-[1,2,9-tris[(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxy]nonoxy]pyrrolidine is sourced from PubChem (CID 122415052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).