[4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium

C32H58N2O4+2 — CID 147650056

IUPAC[4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
SMILESCCc1cc(CCCOC2CC(C)(C)N([OH2+])C(C)(C)C2)ccc1CCCOC1CC(C)(C)N([OH2+])C(C)(C)C1
InChIInChI=1S/C32H56N2O4/c1-10-25-19-24(13-11-17-37-27-20-29(2,3)33(35)30(4,5)21-27)15-16-26(25)14-12-18-38-28-22-31(6,7)34(36)32(8,9)23-28/h15-16,19,27-28,35-36H,10-14,17-18,20-23H2,1-9H3/p+2
InChIKeyGJHXKOKPOHVSKR-UHFFFAOYSA-P
MW534.83 g/mol
LogP5.47
Rot. Bonds11

About [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium

[4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium (PubChem CID 147650056) has the molecular formula C32H58N2O4+2 and a molecular weight of 534.83 g/mol. Its IUPAC name is [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium.

Molecular Properties

Compound Name[4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
PubChem CID147650056
Molecular FormulaC32H58N2O4+2
Molecular Weight534.83 g/mol
Exact Mass534.44
IUPAC Name[4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
SMILESCCc1cc(CCCOC2CC(C)(C)N([OH2+])C(C)(C)C2)ccc1CCCOC1CC(C)(C)N([OH2+])C(C)(C)C1
InChIInChI=1S/C32H56N2O4/c1-10-25-19-24(13-11-17-37-27-20-29(2,3)33(35)30(4,5)21-27)15-16-26(25)14-12-18-38-28-22-31(6,7)34(36)32(8,9)23-28/h15-16,19,27-28,35-36H,10-14,17-18,20-23H2,1-9H3/p+2
InChIKeyGJHXKOKPOHVSKR-UHFFFAOYSA-P
XLogP5.47
TPSA70.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?
The IUPAC name of [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium (CID 147650056) is [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium.
What is the SMILES notation for [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?
The canonical SMILES for [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium is CCc1cc(CCCOC2CC(C)(C)N([OH2+])C(C)(C)C2)ccc1CCCOC1CC(C)(C)N([OH2+])C(C)(C)C1.
What is the InChIKey of [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?
The InChIKey is GJHXKOKPOHVSKR-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H56N2O4/c1-10-25-19-24(13-11-17-37-27-20-29(2,3)33(35)30(4,5)21-27)15-16-26(25)14-12-18-38-28-22-31(6,7)34(36)32(8,9)23-28/h15-16,19,27-28,35-36H,10-14,17-18,20-23H2,1-9H3/p+2.
What are the key properties of [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?
[4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium has a molecular weight of 534.83 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium is sourced from PubChem (CID 147650056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).