1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide

C21H32BrNO2 — CID 11531643

IUPAC1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide
SMILESC[N+]12CCC(CC1)C(OCC(O)(c1ccccc1)C1CCCC1)C2.[Br-]
InChIInChI=1S/C21H32NO2.BrH/c1-22-13-11-17(12-14-22)20(15-22)24-16-21(23,19-9-5-6-10-19)18-7-3-2-4-8-18;/h2-4,7-8,17,19-20,23H,5-6,9-16H2,1H3;1H/q+1;/p-1
InChIKeyLMUJEWVKOCYOQL-UHFFFAOYSA-M
MW410.40 g/mol
LogP0.32
Rot. Bonds5

About 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide

1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide (PubChem CID 11531643) has the molecular formula C21H32BrNO2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide.

Molecular Properties

Compound Name1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide
PubChem CID11531643
Molecular FormulaC21H32BrNO2
Molecular Weight410.40 g/mol
Exact Mass409.16
IUPAC Name1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide
SMILESC[N+]12CCC(CC1)C(OCC(O)(c1ccccc1)C1CCCC1)C2.[Br-]
InChIInChI=1S/C21H32NO2.BrH/c1-22-13-11-17(12-14-22)20(15-22)24-16-21(23,19-9-5-6-10-19)18-7-3-2-4-8-18;/h2-4,7-8,17,19-20,23H,5-6,9-16H2,1H3;1H/q+1;/p-1
InChIKeyLMUJEWVKOCYOQL-UHFFFAOYSA-M
XLogP0.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide?
The IUPAC name of 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide (CID 11531643) is 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide.
What is the SMILES notation for 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide?
The canonical SMILES for 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide is C[N+]12CCC(CC1)C(OCC(O)(c1ccccc1)C1CCCC1)C2.[Br-].
What is the InChIKey of 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide?
The InChIKey is LMUJEWVKOCYOQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32NO2.BrH/c1-22-13-11-17(12-14-22)20(15-22)24-16-21(23,19-9-5-6-10-19)18-7-3-2-4-8-18;/h2-4,7-8,17,19-20,23H,5-6,9-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide?
1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide has a molecular weight of 410.40 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol bromide is sourced from PubChem (CID 11531643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).