[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide

C16H18BrNO2 — CID 11416414

IUPAC[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide
SMILESCC(=O)O[C@@H](C)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C16H18NO2.BrH/c1-13(19-14(2)18)16-8-10-17(11-9-16)12-15-6-4-3-5-7-15;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1/t13-;/m0./s1
InChIKeyPXOMVRCSQMFBNA-ZOWNYOTGSA-M
MW336.23 g/mol
LogP-0.35
Rot. Bonds4

About [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide

[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide (PubChem CID 11416414) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide.

Molecular Properties

Compound Name[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide
PubChem CID11416414
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide
SMILESCC(=O)O[C@@H](C)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C16H18NO2.BrH/c1-13(19-14(2)18)16-8-10-17(11-9-16)12-15-6-4-3-5-7-15;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1/t13-;/m0./s1
InChIKeyPXOMVRCSQMFBNA-ZOWNYOTGSA-M
XLogP-0.35
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
N-(1-benzylpyridin-1-ium-4-yl)acetamide
CID 21235965
1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
CID 162060418
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-[4-(phenylmethoxycarbonylaminomethyl)phenyl]ethyl acetate
CID 123300594
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
1-[3-(chloromethyl)phenyl]ethyl acetate
CID 140542956
1-phenylethyl 3-phenyl-2-sulfanylpropanoate
CID 107018416
ethyl 3-oxobutanoate;1-phenylethyl acetate
CID 159161470
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide?
The IUPAC name of [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide (CID 11416414) is [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide.
What is the SMILES notation for [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide?
The canonical SMILES for [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide is CC(=O)O[C@@H](C)c1cc[n+](Cc2ccccc2)cc1.[Br-].
What is the InChIKey of [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide?
The InChIKey is PXOMVRCSQMFBNA-ZOWNYOTGSA-M. The full InChI is InChI=1S/C16H18NO2.BrH/c1-13(19-14(2)18)16-8-10-17(11-9-16)12-15-6-4-3-5-7-15;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1/t13-;/m0./s1.
What are the key properties of [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide?
[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide has a molecular weight of 336.23 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide is sourced from PubChem (CID 11416414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).