[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate

C26H36NO2+ — CID 156687158

IUPAC[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate
SMILESCc1ccc(OC(=O)C(C)C)c(C(CC2CCCC[N+]2(C)C)c2ccccc2)c1
InChIInChI=1S/C26H36NO2/c1-19(2)26(28)29-25-15-14-20(3)17-24(25)23(21-11-7-6-8-12-21)18-22-13-9-10-16-27(22,4)5/h6-8,11-12,14-15,17,19,22-23H,9-10,13,16,18H2,1-5H3/q+1
InChIKeySSGQWLUFXWKEFX-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.71
Rot. Bonds6

About [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate

[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate (PubChem CID 156687158) has the molecular formula C26H36NO2+ and a molecular weight of 394.58 g/mol. Its IUPAC name is [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate
PubChem CID156687158
Molecular FormulaC26H36NO2+
Molecular Weight394.58 g/mol
Exact Mass394.27
IUPAC Name[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate
SMILESCc1ccc(OC(=O)C(C)C)c(C(CC2CCCC[N+]2(C)C)c2ccccc2)c1
InChIInChI=1S/C26H36NO2/c1-19(2)26(28)29-25-15-14-20(3)17-24(25)23(21-11-7-6-8-12-21)18-22-13-9-10-16-27(22,4)5/h6-8,11-12,14-15,17,19,22-23H,9-10,13,16,18H2,1-5H3/q+1
InChIKeySSGQWLUFXWKEFX-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 24805247
[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate
CID 123154670
but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569
2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol
CID 175820338
carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
CID 157314540
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 45357480
[2-(3-methylphenyl)phenyl] 2-methylpropanoate
CID 170389362
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
2,4-dimethylpentan-3-one;toluene
CID 68919843

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate?
The IUPAC name of [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate (CID 156687158) is [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate?
The canonical SMILES for [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate is Cc1ccc(OC(=O)C(C)C)c(C(CC2CCCC[N+]2(C)C)c2ccccc2)c1.
What is the InChIKey of [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate?
The InChIKey is SSGQWLUFXWKEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36NO2/c1-19(2)26(28)29-25-15-14-20(3)17-24(25)23(21-11-7-6-8-12-21)18-22-13-9-10-16-27(22,4)5/h6-8,11-12,14-15,17,19,22-23H,9-10,13,16,18H2,1-5H3/q+1.
What are the key properties of [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate?
[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate has a molecular weight of 394.58 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate is sourced from PubChem (CID 156687158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).