3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine

C41H81N3O6 — CID 122414997

IUPAC3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine
SMILESCCCCON1C(C)(C)CC(OCCCCC(OC2CC(C)(C)N(OCCCC)C2(C)C)OC2CC(C)(C)N(OCCCC)C2(C)C)C1(C)C
InChIInChI=1S/C41H81N3O6/c1-16-19-26-46-42-36(4,5)29-32(39(42,10)11)45-25-23-22-24-35(49-33-30-37(6,7)43(40(33,12)13)47-27-20-17-2)50-34-31-38(8,9)44(41(34,14)15)48-28-21-18-3/h32-35H,16-31H2,1-15H3
InChIKeyAGPCJTBZRXKQPZ-UHFFFAOYSA-N
MW712.11 g/mol
LogP9.62
Rot. Bonds22

About 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine

3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine (PubChem CID 122414997) has the molecular formula C41H81N3O6 and a molecular weight of 712.11 g/mol. Its IUPAC name is 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine.

Molecular Properties

Compound Name3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine
PubChem CID122414997
Molecular FormulaC41H81N3O6
Molecular Weight712.11 g/mol
Exact Mass711.61
IUPAC Name3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine
SMILESCCCCON1C(C)(C)CC(OCCCCC(OC2CC(C)(C)N(OCCCC)C2(C)C)OC2CC(C)(C)N(OCCCC)C2(C)C)C1(C)C
InChIInChI=1S/C41H81N3O6/c1-16-19-26-46-42-36(4,5)29-32(39(42,10)11)45-25-23-22-24-35(49-33-30-37(6,7)43(40(33,12)13)47-27-20-17-2)50-34-31-38(8,9)44(41(34,14)15)48-28-21-18-3/h32-35H,16-31H2,1-15H3
InChIKeyAGPCJTBZRXKQPZ-UHFFFAOYSA-N
XLogP9.62
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.11
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine?
The IUPAC name of 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine (CID 122414997) is 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine.
What is the SMILES notation for 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine?
The canonical SMILES for 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine is CCCCON1C(C)(C)CC(OCCCCC(OC2CC(C)(C)N(OCCCC)C2(C)C)OC2CC(C)(C)N(OCCCC)C2(C)C)C1(C)C.
What is the InChIKey of 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine?
The InChIKey is AGPCJTBZRXKQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N3O6/c1-16-19-26-46-42-36(4,5)29-32(39(42,10)11)45-25-23-22-24-35(49-33-30-37(6,7)43(40(33,12)13)47-27-20-17-2)50-34-31-38(8,9)44(41(34,14)15)48-28-21-18-3/h32-35H,16-31H2,1-15H3.
What are the key properties of 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine?
3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine has a molecular weight of 712.11 g/mol, XLogP of 9.62, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,5-bis[(1-butoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy]pentoxy]-1-butoxy-2,2,5,5-tetramethylpyrrolidine is sourced from PubChem (CID 122414997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).