1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane

C28H56N2O4 — CID 129212649

IUPAC1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane
SMILESCON1C(C)(C)CCC(OCCCCCCCCOC2CC(C)(C)N(OC)C2(C)C)CC1(C)C
InChIInChI=1S/C28H56N2O4/c1-25(2)18-17-23(21-26(3,4)29(25)31-9)33-19-15-13-11-12-14-16-20-34-24-22-27(5,6)30(32-10)28(24,7)8/h23-24H,11-22H2,1-10H3
InChIKeyJGDLSQOPOUSRQB-UHFFFAOYSA-N
MW484.77 g/mol
LogP6.53
Rot. Bonds13

About 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane

1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane (PubChem CID 129212649) has the molecular formula C28H56N2O4 and a molecular weight of 484.77 g/mol. Its IUPAC name is 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane.

Molecular Properties

Compound Name1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane
PubChem CID129212649
Molecular FormulaC28H56N2O4
Molecular Weight484.77 g/mol
Exact Mass484.42
IUPAC Name1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane
SMILESCON1C(C)(C)CCC(OCCCCCCCCOC2CC(C)(C)N(OC)C2(C)C)CC1(C)C
InChIInChI=1S/C28H56N2O4/c1-25(2)18-17-23(21-26(3,4)29(25)31-9)33-19-15-13-11-12-14-16-20-34-24-22-27(5,6)30(32-10)28(24,7)8/h23-24H,11-22H2,1-10H3
InChIKeyJGDLSQOPOUSRQB-UHFFFAOYSA-N
XLogP6.53
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane?
The IUPAC name of 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane (CID 129212649) is 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane.
What is the SMILES notation for 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane?
The canonical SMILES for 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane is CON1C(C)(C)CCC(OCCCCCCCCOC2CC(C)(C)N(OC)C2(C)C)CC1(C)C.
What is the InChIKey of 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane?
The InChIKey is JGDLSQOPOUSRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O4/c1-25(2)18-17-23(21-26(3,4)29(25)31-9)33-19-15-13-11-12-14-16-20-34-24-22-27(5,6)30(32-10)28(24,7)8/h23-24H,11-22H2,1-10H3.
What are the key properties of 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane?
1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane has a molecular weight of 484.77 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[8-(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxyoctoxy]-2,2,7,7-tetramethylazepane is sourced from PubChem (CID 129212649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).