8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide

C22H30BrNO2 — CID 155905328

IUPAC8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide
SMILESC[C@H](C(=O)OCCCCCCCC[n+]1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H30NO2.BrH/c1-20(21-14-8-6-9-15-21)22(24)25-19-13-5-3-2-4-10-16-23-17-11-7-12-18-23;/h6-9,11-12,14-15,17-18,20H,2-5,10,13,16,19H2,1H3;1H/q+1;/p-1/t20-;/m0./s1
InChIKeyOHVKPLDGFUKIJZ-BDQAORGHSA-M
MW420.39 g/mol
LogP1.67
Rot. Bonds11

About 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide

8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide (PubChem CID 155905328) has the molecular formula C22H30BrNO2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide.

Molecular Properties

Compound Name8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide
PubChem CID155905328
Molecular FormulaC22H30BrNO2
Molecular Weight420.39 g/mol
Exact Mass419.15
IUPAC Name8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide
SMILESC[C@H](C(=O)OCCCCCCCC[n+]1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H30NO2.BrH/c1-20(21-14-8-6-9-15-21)22(24)25-19-13-5-3-2-4-10-16-23-17-11-7-12-18-23;/h6-9,11-12,14-15,17-18,20H,2-5,10,13,16,19H2,1H3;1H/q+1;/p-1/t20-;/m0./s1
InChIKeyOHVKPLDGFUKIJZ-BDQAORGHSA-M
XLogP1.67
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate
CID 71418478
pentyl (2S)-2-phenylpropanoate
CID 70845237
propyl (2R)-2-phenylpropanoate
CID 14926551
ethyl (2S)-2-phenylpropanoate
CID 7204861
2-cyanoethyl 2-phenylpropanoate
CID 172839466
1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182
10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996
(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
CID 175014468
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 69295141

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide?
The IUPAC name of 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide (CID 155905328) is 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide.
What is the SMILES notation for 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide?
The canonical SMILES for 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide is C[C@H](C(=O)OCCCCCCCC[n+]1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide?
The InChIKey is OHVKPLDGFUKIJZ-BDQAORGHSA-M. The full InChI is InChI=1S/C22H30NO2.BrH/c1-20(21-14-8-6-9-15-21)22(24)25-19-13-5-3-2-4-10-16-23-17-11-7-12-18-23;/h6-9,11-12,14-15,17-18,20H,2-5,10,13,16,19H2,1H3;1H/q+1;/p-1/t20-;/m0./s1.
What are the key properties of 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide?
8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide has a molecular weight of 420.39 g/mol, XLogP of 1.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide is sourced from PubChem (CID 155905328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).