8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate

C22H30NO3+ — CID 71418478

IUPAC8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate
SMILESCO[C@H](C(=O)OCCCCCCCC[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C22H30NO3/c1-25-21(20-14-8-6-9-15-20)22(24)26-19-13-5-3-2-4-10-16-23-17-11-7-12-18-23/h6-9,11-12,14-15,17-18,21H,2-5,10,13,16,19H2,1H3/q+1/t21-/m0/s1
InChIKeyHBZAXIVPQKDAGT-NRFANRHFSA-N
MW356.49 g/mol
LogP4.25
Rot. Bonds12

About 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate

8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate (PubChem CID 71418478) has the molecular formula C22H30NO3+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate
PubChem CID71418478
Molecular FormulaC22H30NO3+
Molecular Weight356.49 g/mol
Exact Mass356.22
IUPAC Name8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate
SMILESCO[C@H](C(=O)OCCCCCCCC[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C22H30NO3/c1-25-21(20-14-8-6-9-15-20)22(24)26-19-13-5-3-2-4-10-16-23-17-11-7-12-18-23/h6-9,11-12,14-15,17-18,21H,2-5,10,13,16,19H2,1H3/q+1/t21-/m0/s1
InChIKeyHBZAXIVPQKDAGT-NRFANRHFSA-N
XLogP4.25
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylpropanoate bromide
CID 155905328
3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid
CID 59857929
CID 59883683
CID 59883683
1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182
10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996
2-decyldodecyl 2-methoxy-2-phenylacetate
CID 129279281
N-[3-(2-aminoethoxy)propyl]-2-methoxy-2-phenylacetamide
CID 106308008
dihexyl 2-phenylpropanedioate
CID 19931020
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
3-ethyl-1-methoxy-1-phenylpentan-2-one
CID 116751408
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
octyl 3-methoxy-2-phenylpropanoate
CID 138629513

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate (CID 71418478) is 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate is CO[C@H](C(=O)OCCCCCCCC[n+]1ccccc1)c1ccccc1.
What is the InChIKey of 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate?
The InChIKey is HBZAXIVPQKDAGT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30NO3/c1-25-21(20-14-8-6-9-15-20)22(24)26-19-13-5-3-2-4-10-16-23-17-11-7-12-18-23/h6-9,11-12,14-15,17-18,21H,2-5,10,13,16,19H2,1H3/q+1/t21-/m0/s1.
What are the key properties of 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate?
8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate has a molecular weight of 356.49 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-1-ium-1-yloctyl (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 71418478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).